diff --git a/parser/parser-siesta/Al_slab/0_NORMAL_EXIT b/parser/parser-siesta/Al_slab/0_NORMAL_EXIT new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Al_slab/Al.ion b/parser/parser-siesta/Al_slab/Al.ion new file mode 100644 index 0000000000000000000000000000000000000000..b6426955a28303817c8e95874330230d8cda398c --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al.ion @@ -0,0 +1,5582 @@ +<preamble> + +<basis_specs> +=============================================================================== +Al Z= 13 Mass= 26.980 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.9597 4.5268 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.9242 5.1295 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.2594 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.57556 +L=1 Nkbl=1 erefs:-0.20505 +L=2 Nkbl=1 erefs: 0.23162E-02 +L=3 Nkbl=1 erefs: 0.34075E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Al ca rel nc + ATM3 21-NOV-15 Troullier-Martins + 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/ +</pseudopotential_header> +</preamble> +Al # Symbol +Al # Label + 13 # Atomic number + 3.00000000000 # Valence charge + 26.9800000000 # Mass + 6.52851300467 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 3 4 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 3 1 0 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a/parser/parser-siesta/Al_slab/Al.ion.xml b/parser/parser-siesta/Al_slab/Al.ion.xml new file mode 100644 index 0000000000000000000000000000000000000000..1f02b357f3e2842da80804de75bacf377155b051 --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al.ion.xml @@ -0,0 +1,6220 @@ +<ion version="0.1"> +<symbol> Al </symbol> +<label> Al </label> +<z> 13 </z> +<valence> 3.00000000000 </valence> +<mass> 26.9800000000 </mass> +<self_energy> 6.52851300467 </self_energy> +<lmax_basis> 2 </lmax_basis> +<norbs_nl> 5 </norbs_nl> +<lmax_projs> 3 </lmax_projs> +<nprojs_nl> 4 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +Al Z= 13 Mass= 26.980 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.9597 4.5268 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.9242 5.1295 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.2594 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.57556 +L=1 Nkbl=1 erefs:-0.20505 +L=2 Nkbl=1 erefs: 0.23162E-02 +L=3 Nkbl=1 erefs: 0.34075E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Al ca rel nc + ATM3 21-NOV-15 Troullier-Martins + 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 3" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.119432687179E-01 </delta> +<cutoff> 5.95969109024 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0.112651490318E-45 diff --git a/parser/parser-siesta/Al_slab/Al.sh b/parser/parser-siesta/Al_slab/Al.sh new file mode 100644 index 0000000000000000000000000000000000000000..f3d64a5d87991a136aaa69b8854c763c20f725f4 --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al.sh @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --time=30:00 +#SBATCH --ntasks=8 +#SBATCH -p debug +#SBATCH --output=out.log +#SBATCH --error=err.out.log +#SBATCH --exclusive + +#load the environment + +ulimit -s unlimited +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export I_MPI_FABRICS=shm:dapl +module load intel/2016a + +srun --resv-ports -N 1 -n 8 /home/andrea/siesta-4.0/Obj/siesta < input.fdf > out \ No newline at end of file diff --git a/parser/parser-siesta/Al_slab/Al_slab.BONDS b/parser/parser-siesta/Al_slab/Al_slab.BONDS new file mode 100644 index 0000000000000000000000000000000000000000..a935b9b5e46a9bab8a009c707dd0f3c3b8e8e2e4 --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.BONDS @@ -0,0 +1,144 @@ +Neighbors of: 1 Al at: 4.2118 5.9564 0.0000 + 2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000 + 2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000 + 2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000 + 2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000 + 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618 + 3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618 + 3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618 + 1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000 + 1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000 +Neighbors of: 2 Al at: 8.4237 2.9783 0.0000 + 1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000 + 1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000 + 1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000 + 1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000 + 3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618 + 4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618 + 4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618 + 2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000 + 2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000 +Neighbors of: 3 Al at: 2.8079 2.9783 4.5618 + 4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618 + 4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618 + 4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618 + 4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618 + 2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000 + 5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236 + 6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236 + 1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000 + 6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236 + 1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000 + 3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618 + 3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618 +Neighbors of: 4 Al at: 7.0197 5.9564 4.5618 + 3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618 + 3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618 + 3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618 + 3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618 + 1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000 + 6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236 + 5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236 + 2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000 + 5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236 + 2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000 + 4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618 + 4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618 +Neighbors of: 5 Al at: 5.6158 2.9783 9.1236 + 6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236 + 6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236 + 6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236 + 6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236 + 8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854 + 3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618 + 4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618 + 7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854 + 4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618 + 7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854 + 5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236 + 5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236 +Neighbors of: 6 Al at: 9.8276 5.9564 9.1236 + 5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236 + 5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236 + 5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236 + 5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236 + 7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854 + 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618 + 3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618 + 8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854 + 3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618 + 8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854 + 6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236 + 6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236 +Neighbors of: 7 Al at: 4.2118 5.9564 13.6854 + 8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854 + 8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854 + 8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854 + 8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854 + 6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236 + 10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472 + 9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472 + 5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236 + 9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472 + 5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236 + 7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854 + 7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854 +Neighbors of: 8 Al at: 8.4237 2.9783 13.6854 + 7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854 + 7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854 + 7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854 + 7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854 + 9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472 + 5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236 + 6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236 + 10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472 + 6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236 + 10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472 + 8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854 + 8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854 +Neighbors of: 9 Al at: 2.8079 2.9783 18.2472 + 10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472 + 10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472 + 10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472 + 10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472 + 8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854 + 11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090 + 12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090 + 7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854 + 12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090 + 7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854 + 9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472 + 9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472 +Neighbors of: 10 Al at: 7.0197 5.9564 18.2472 + 9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472 + 9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472 + 9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472 + 9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472 + 7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854 + 12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090 + 11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090 + 8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854 + 11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090 + 8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854 + 10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472 + 10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472 +Neighbors of: 11 Al at: 5.6158 2.9783 22.8090 + 12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090 + 12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090 + 12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090 + 12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090 + 9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472 + 10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472 + 10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472 + 11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090 + 11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090 +Neighbors of: 12 Al at: 9.8276 5.9564 22.8090 + 11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090 + 11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090 + 11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090 + 11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090 + 10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472 + 9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472 + 9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472 + 12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090 + 12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090 diff --git a/parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL b/parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL new file mode 100644 index 0000000000000000000000000000000000000000..a935b9b5e46a9bab8a009c707dd0f3c3b8e8e2e4 --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.BONDS_FINAL @@ -0,0 +1,144 @@ +Neighbors of: 1 Al at: 4.2118 5.9564 0.0000 + 2 Al 2.7297 Ang. Really at: 0.0000 2.9783 0.0000 + 2 Al 2.7297 Ang. Really at: 8.4237 2.9783 0.0000 + 2 Al 2.7297 Ang. Really at: 0.0000 8.9347 0.0000 + 2 Al 2.7297 Ang. Really at: 8.4237 8.9347 0.0000 + 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618 + 3 Al 2.9771 Ang. Really at: 2.8079 2.9783 4.5618 + 3 Al 2.9771 Ang. Really at: 2.8079 8.9347 4.5618 + 1 Al 3.1520 Ang. Really at: 4.2118 11.9128 0.0000 + 1 Al 3.1520 Ang. Really at: 4.2118 -0.0000 0.0000 +Neighbors of: 2 Al at: 8.4237 2.9783 0.0000 + 1 Al 2.7297 Ang. Really at: 12.6355 5.9564 0.0000 + 1 Al 2.7297 Ang. Really at: 4.2118 5.9564 0.0000 + 1 Al 2.7297 Ang. Really at: 12.6355 -0.0000 0.0000 + 1 Al 2.7297 Ang. Really at: 4.2118 -0.0000 0.0000 + 3 Al 2.8346 Ang. Really at: 11.2315 2.9783 4.5618 + 4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618 + 4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618 + 2 Al 3.1520 Ang. Really at: 8.4237 8.9347 0.0000 + 2 Al 3.1520 Ang. Really at: 8.4237 -2.9782 0.0000 +Neighbors of: 3 Al at: 2.8079 2.9783 4.5618 + 4 Al 2.7297 Ang. Really at: 7.0197 5.9564 4.5618 + 4 Al 2.7297 Ang. Really at: -1.4039 5.9564 4.5618 + 4 Al 2.7297 Ang. Really at: 7.0197 -0.0000 4.5618 + 4 Al 2.7297 Ang. Really at: -1.4039 -0.0000 4.5618 + 2 Al 2.8346 Ang. Really at: 0.0000 2.9783 -0.0000 + 5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236 + 6 Al 2.9771 Ang. Really at: 1.4040 5.9564 9.1236 + 1 Al 2.9771 Ang. Really at: 4.2118 5.9564 -0.0000 + 6 Al 2.9771 Ang. Really at: 1.4040 -0.0000 9.1236 + 1 Al 2.9771 Ang. Really at: 4.2118 -0.0000 -0.0000 + 3 Al 3.1520 Ang. Really at: 2.8079 8.9347 4.5618 + 3 Al 3.1520 Ang. Really at: 2.8079 -2.9782 4.5618 +Neighbors of: 4 Al at: 7.0197 5.9564 4.5618 + 3 Al 2.7297 Ang. Really at: 2.8079 2.9783 4.5618 + 3 Al 2.7297 Ang. Really at: 11.2315 2.9783 4.5618 + 3 Al 2.7297 Ang. Really at: 2.8079 8.9347 4.5618 + 3 Al 2.7297 Ang. Really at: 11.2315 8.9347 4.5618 + 1 Al 2.8346 Ang. Really at: 4.2118 5.9564 -0.0000 + 6 Al 2.8346 Ang. Really at: 9.8276 5.9564 9.1236 + 5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236 + 2 Al 2.9771 Ang. Really at: 8.4237 2.9783 -0.0000 + 5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236 + 2 Al 2.9771 Ang. Really at: 8.4237 8.9347 -0.0000 + 4 Al 3.1520 Ang. Really at: 7.0197 11.9128 4.5618 + 4 Al 3.1520 Ang. Really at: 7.0197 -0.0000 4.5618 +Neighbors of: 5 Al at: 5.6158 2.9783 9.1236 + 6 Al 2.7297 Ang. Really at: 9.8276 5.9564 9.1236 + 6 Al 2.7297 Ang. Really at: 1.4040 5.9564 9.1236 + 6 Al 2.7297 Ang. Really at: 9.8276 -0.0000 9.1236 + 6 Al 2.7297 Ang. Really at: 1.4040 -0.0000 9.1236 + 8 Al 2.8346 Ang. Really at: 8.4237 2.9783 13.6854 + 3 Al 2.8346 Ang. Really at: 2.8079 2.9783 4.5618 + 4 Al 2.9771 Ang. Really at: 7.0197 5.9564 4.5618 + 7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854 + 4 Al 2.9771 Ang. Really at: 7.0197 -0.0000 4.5618 + 7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854 + 5 Al 3.1520 Ang. Really at: 5.6158 8.9347 9.1236 + 5 Al 3.1520 Ang. Really at: 5.6158 -2.9782 9.1236 +Neighbors of: 6 Al at: 9.8276 5.9564 9.1236 + 5 Al 2.7297 Ang. Really at: 5.6158 2.9783 9.1236 + 5 Al 2.7297 Ang. Really at: 14.0394 2.9783 9.1236 + 5 Al 2.7297 Ang. Really at: 5.6158 8.9347 9.1236 + 5 Al 2.7297 Ang. Really at: 14.0394 8.9347 9.1236 + 7 Al 2.8346 Ang. Really at: 12.6355 5.9564 13.6854 + 4 Al 2.8346 Ang. Really at: 7.0197 5.9564 4.5618 + 3 Al 2.9771 Ang. Really at: 11.2315 2.9783 4.5618 + 8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854 + 3 Al 2.9771 Ang. Really at: 11.2315 8.9347 4.5618 + 8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854 + 6 Al 3.1520 Ang. Really at: 9.8276 11.9128 9.1236 + 6 Al 3.1520 Ang. Really at: 9.8276 -0.0000 9.1236 +Neighbors of: 7 Al at: 4.2118 5.9564 13.6854 + 8 Al 2.7297 Ang. Really at: 0.0000 2.9783 13.6854 + 8 Al 2.7297 Ang. Really at: 8.4237 2.9783 13.6854 + 8 Al 2.7297 Ang. Really at: 0.0000 8.9347 13.6854 + 8 Al 2.7297 Ang. Really at: 8.4237 8.9347 13.6854 + 6 Al 2.8346 Ang. Really at: 1.4040 5.9564 9.1236 + 10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472 + 9 Al 2.9771 Ang. Really at: 2.8079 2.9783 18.2472 + 5 Al 2.9771 Ang. Really at: 5.6158 2.9783 9.1236 + 9 Al 2.9771 Ang. Really at: 2.8079 8.9347 18.2472 + 5 Al 2.9771 Ang. Really at: 5.6158 8.9347 9.1236 + 7 Al 3.1520 Ang. Really at: 4.2118 11.9128 13.6854 + 7 Al 3.1520 Ang. Really at: 4.2118 -0.0000 13.6854 +Neighbors of: 8 Al at: 8.4237 2.9783 13.6854 + 7 Al 2.7297 Ang. Really at: 12.6355 5.9564 13.6854 + 7 Al 2.7297 Ang. Really at: 4.2118 5.9564 13.6854 + 7 Al 2.7297 Ang. Really at: 12.6355 -0.0000 13.6854 + 7 Al 2.7297 Ang. Really at: 4.2118 -0.0000 13.6854 + 9 Al 2.8346 Ang. Really at: 11.2315 2.9783 18.2472 + 5 Al 2.8346 Ang. Really at: 5.6158 2.9783 9.1236 + 6 Al 2.9771 Ang. Really at: 9.8276 5.9564 9.1236 + 10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472 + 6 Al 2.9771 Ang. Really at: 9.8276 -0.0000 9.1236 + 10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472 + 8 Al 3.1520 Ang. Really at: 8.4237 8.9347 13.6854 + 8 Al 3.1520 Ang. Really at: 8.4237 -2.9782 13.6854 +Neighbors of: 9 Al at: 2.8079 2.9783 18.2472 + 10 Al 2.7297 Ang. Really at: 7.0197 5.9564 18.2472 + 10 Al 2.7297 Ang. Really at: -1.4039 5.9564 18.2472 + 10 Al 2.7297 Ang. Really at: 7.0197 -0.0000 18.2472 + 10 Al 2.7297 Ang. Really at: -1.4039 -0.0000 18.2472 + 8 Al 2.8346 Ang. Really at: 0.0000 2.9783 13.6854 + 11 Al 2.8346 Ang. Really at: 5.6158 2.9783 22.8090 + 12 Al 2.9771 Ang. Really at: 1.4040 5.9564 22.8090 + 7 Al 2.9771 Ang. Really at: 4.2118 5.9564 13.6854 + 12 Al 2.9771 Ang. Really at: 1.4040 -0.0000 22.8090 + 7 Al 2.9771 Ang. Really at: 4.2118 -0.0000 13.6854 + 9 Al 3.1520 Ang. Really at: 2.8079 8.9347 18.2472 + 9 Al 3.1520 Ang. Really at: 2.8079 -2.9782 18.2472 +Neighbors of: 10 Al at: 7.0197 5.9564 18.2472 + 9 Al 2.7297 Ang. Really at: 2.8079 2.9783 18.2472 + 9 Al 2.7297 Ang. Really at: 11.2315 2.9783 18.2472 + 9 Al 2.7297 Ang. Really at: 2.8079 8.9347 18.2472 + 9 Al 2.7297 Ang. Really at: 11.2315 8.9347 18.2472 + 7 Al 2.8346 Ang. Really at: 4.2118 5.9564 13.6854 + 12 Al 2.8346 Ang. Really at: 9.8276 5.9564 22.8090 + 11 Al 2.9771 Ang. Really at: 5.6158 2.9783 22.8090 + 8 Al 2.9771 Ang. Really at: 8.4237 2.9783 13.6854 + 11 Al 2.9771 Ang. Really at: 5.6158 8.9347 22.8090 + 8 Al 2.9771 Ang. Really at: 8.4237 8.9347 13.6854 + 10 Al 3.1520 Ang. Really at: 7.0197 11.9128 18.2472 + 10 Al 3.1520 Ang. Really at: 7.0197 -0.0000 18.2472 +Neighbors of: 11 Al at: 5.6158 2.9783 22.8090 + 12 Al 2.7297 Ang. Really at: 9.8276 5.9564 22.8090 + 12 Al 2.7297 Ang. Really at: 1.4040 5.9564 22.8090 + 12 Al 2.7297 Ang. Really at: 9.8276 -0.0000 22.8090 + 12 Al 2.7297 Ang. Really at: 1.4040 -0.0000 22.8090 + 9 Al 2.8346 Ang. Really at: 2.8079 2.9783 18.2472 + 10 Al 2.9771 Ang. Really at: 7.0197 5.9564 18.2472 + 10 Al 2.9771 Ang. Really at: 7.0197 -0.0000 18.2472 + 11 Al 3.1520 Ang. Really at: 5.6158 8.9347 22.8090 + 11 Al 3.1520 Ang. Really at: 5.6158 -2.9782 22.8090 +Neighbors of: 12 Al at: 9.8276 5.9564 22.8090 + 11 Al 2.7297 Ang. Really at: 5.6158 2.9783 22.8090 + 11 Al 2.7297 Ang. Really at: 14.0394 2.9783 22.8090 + 11 Al 2.7297 Ang. Really at: 5.6158 8.9347 22.8090 + 11 Al 2.7297 Ang. Really at: 14.0394 8.9347 22.8090 + 10 Al 2.8346 Ang. Really at: 7.0197 5.9564 18.2472 + 9 Al 2.9771 Ang. Really at: 11.2315 2.9783 18.2472 + 9 Al 2.9771 Ang. Really at: 11.2315 8.9347 18.2472 + 12 Al 3.1520 Ang. Really at: 9.8276 11.9128 22.8090 + 12 Al 3.1520 Ang. Really at: 9.8276 -0.0000 22.8090 diff --git a/parser/parser-siesta/Al_slab/Al_slab.DM b/parser/parser-siesta/Al_slab/Al_slab.DM new file mode 100644 index 0000000000000000000000000000000000000000..2aa1e2bac049bb4c6426c088942f875a2fc9e65d Binary files /dev/null and b/parser/parser-siesta/Al_slab/Al_slab.DM differ diff --git a/parser/parser-siesta/Al_slab/Al_slab.EIG b/parser/parser-siesta/Al_slab/Al_slab.EIG new file mode 100644 index 0000000000000000000000000000000000000000..c43a7fa6e34a31d4bcb4a5e9eb48e6af53676fe8 --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.EIG @@ -0,0 +1,594 @@ + -3.9237 + 156 1 37 + 1 -13.77394 -13.30292 -12.55176 -11.94188 -11.51729 -11.47851 -10.73677 -10.23065 -9.71238 -8.69544 + -8.43751 -6.93419 -6.85369 -5.09085 -4.91527 -3.26059 -2.81182 -1.62644 -0.79812 -0.63814 + -0.38301 -0.36456 0.05321 0.12712 0.72458 0.97156 1.14750 1.25609 1.53036 1.65057 + 1.69555 1.96231 2.05985 2.37737 2.40533 2.76976 2.96170 3.12383 3.29135 3.50005 + 3.65954 3.92366 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See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Al 1 3 0 0 1 F s 5.960 0 0 0 1 + 2 1 1 Al 2 3 0 0 2 F s 4.527 0 0 0 2 + 3 1 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 3 + 4 1 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 4 + 5 1 1 Al 5 3 1 1 1 F px 6.924 0 0 0 5 + 6 1 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 6 + 7 1 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 7 + 8 1 1 Al 8 3 1 1 2 F px 5.130 0 0 0 8 + 9 1 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 9 + 10 1 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 10 + 11 1 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 11 + 12 1 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 12 + 13 1 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 13 + 14 2 1 Al 1 3 0 0 1 F s 5.960 0 0 0 14 + 15 2 1 Al 2 3 0 0 2 F s 4.527 0 0 0 15 + 16 2 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 16 + 17 2 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 17 + 18 2 1 Al 5 3 1 1 1 F px 6.924 0 0 0 18 + 19 2 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 19 + 20 2 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 20 + 21 2 1 Al 8 3 1 1 2 F px 5.130 0 0 0 21 + 22 2 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 22 + 23 2 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 23 + 24 2 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 24 + 25 2 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 25 + 26 2 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 26 + 27 3 1 Al 1 3 0 0 1 F s 5.960 0 0 0 27 + 28 3 1 Al 2 3 0 0 2 F s 4.527 0 0 0 28 + 29 3 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 29 + 30 3 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 30 + 31 3 1 Al 5 3 1 1 1 F px 6.924 0 0 0 31 + 32 3 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 32 + 33 3 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 33 + 34 3 1 Al 8 3 1 1 2 F px 5.130 0 0 0 34 + 35 3 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 35 + 36 3 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 36 + 37 3 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 37 + 38 3 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 38 + 39 3 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 39 + 40 4 1 Al 1 3 0 0 1 F s 5.960 0 0 0 40 + 41 4 1 Al 2 3 0 0 2 F s 4.527 0 0 0 41 + 42 4 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 42 + 43 4 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 43 + 44 4 1 Al 5 3 1 1 1 F px 6.924 0 0 0 44 + 45 4 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 45 + 46 4 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 46 + 47 4 1 Al 8 3 1 1 2 F px 5.130 0 0 0 47 + 48 4 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 48 + 49 4 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 49 + 50 4 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 50 + 51 4 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 51 + 52 4 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 52 + 53 5 1 Al 1 3 0 0 1 F s 5.960 0 0 0 53 + 54 5 1 Al 2 3 0 0 2 F s 4.527 0 0 0 54 + 55 5 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 55 + 56 5 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 56 + 57 5 1 Al 5 3 1 1 1 F px 6.924 0 0 0 57 + 58 5 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 58 + 59 5 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 59 + 60 5 1 Al 8 3 1 1 2 F px 5.130 0 0 0 60 + 61 5 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 61 + 62 5 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 62 + 63 5 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 63 + 64 5 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 64 + 65 5 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 65 + 66 6 1 Al 1 3 0 0 1 F s 5.960 0 0 0 66 + 67 6 1 Al 2 3 0 0 2 F s 4.527 0 0 0 67 + 68 6 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 68 + 69 6 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 69 + 70 6 1 Al 5 3 1 1 1 F px 6.924 0 0 0 70 + 71 6 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 71 + 72 6 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 72 + 73 6 1 Al 8 3 1 1 2 F px 5.130 0 0 0 73 + 74 6 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 74 + 75 6 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 75 + 76 6 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 76 + 77 6 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 77 + 78 6 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 78 + 79 7 1 Al 1 3 0 0 1 F s 5.960 0 0 0 79 + 80 7 1 Al 2 3 0 0 2 F s 4.527 0 0 0 80 + 81 7 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 81 + 82 7 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 82 + 83 7 1 Al 5 3 1 1 1 F px 6.924 0 0 0 83 + 84 7 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 84 + 85 7 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 85 + 86 7 1 Al 8 3 1 1 2 F px 5.130 0 0 0 86 + 87 7 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 87 + 88 7 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 88 + 89 7 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 89 + 90 7 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 90 + 91 7 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 91 + 92 8 1 Al 1 3 0 0 1 F s 5.960 0 0 0 92 + 93 8 1 Al 2 3 0 0 2 F s 4.527 0 0 0 93 + 94 8 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 94 + 95 8 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 95 + 96 8 1 Al 5 3 1 1 1 F px 6.924 0 0 0 96 + 97 8 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 97 + 98 8 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 98 + 99 8 1 Al 8 3 1 1 2 F px 5.130 0 0 0 99 + 100 8 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 100 + 101 8 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 101 + 102 8 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 102 + 103 8 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 103 + 104 8 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 104 + 105 9 1 Al 1 3 0 0 1 F s 5.960 0 0 0 105 + 106 9 1 Al 2 3 0 0 2 F s 4.527 0 0 0 106 + 107 9 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 107 + 108 9 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 108 + 109 9 1 Al 5 3 1 1 1 F px 6.924 0 0 0 109 + 110 9 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 110 + 111 9 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 111 + 112 9 1 Al 8 3 1 1 2 F px 5.130 0 0 0 112 + 113 9 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 113 + 114 9 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 114 + 115 9 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 115 + 116 9 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 116 + 117 9 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 117 + 118 10 1 Al 1 3 0 0 1 F s 5.960 0 0 0 118 + 119 10 1 Al 2 3 0 0 2 F s 4.527 0 0 0 119 + 120 10 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 120 + 121 10 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 121 + 122 10 1 Al 5 3 1 1 1 F px 6.924 0 0 0 122 + 123 10 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 123 + 124 10 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 124 + 125 10 1 Al 8 3 1 1 2 F px 5.130 0 0 0 125 + 126 10 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 126 + 127 10 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 127 + 128 10 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 128 + 129 10 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 129 + 130 10 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 130 + 131 11 1 Al 1 3 0 0 1 F s 5.960 0 0 0 131 + 132 11 1 Al 2 3 0 0 2 F s 4.527 0 0 0 132 + 133 11 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 133 + 134 11 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 134 + 135 11 1 Al 5 3 1 1 1 F px 6.924 0 0 0 135 + 136 11 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 136 + 137 11 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 137 + 138 11 1 Al 8 3 1 1 2 F px 5.130 0 0 0 138 + 139 11 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 139 + 140 11 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 140 + 141 11 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 141 + 142 11 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 142 + 143 11 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 143 + 144 12 1 Al 1 3 0 0 1 F s 5.960 0 0 0 144 + 145 12 1 Al 2 3 0 0 2 F s 4.527 0 0 0 145 + 146 12 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 146 + 147 12 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 147 + 148 12 1 Al 5 3 1 1 1 F px 6.924 0 0 0 148 + 149 12 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 149 + 150 12 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 150 + 151 12 1 Al 8 3 1 1 2 F px 5.130 0 0 0 151 + 152 12 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 152 + 153 12 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 153 + 154 12 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 154 + 155 12 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 155 + 156 12 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 156 + 157 13 1 Al 1 3 0 0 1 F s 5.960 1 0 0 1 + 158 13 1 Al 2 3 0 0 2 F s 4.527 1 0 0 2 + 159 13 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 3 + 160 13 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 4 + 161 13 1 Al 5 3 1 1 1 F px 6.924 1 0 0 5 + 162 13 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 6 + 163 13 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 7 + 164 13 1 Al 8 3 1 1 2 F px 5.130 1 0 0 8 + 165 13 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 9 + 166 13 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 10 + 167 13 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 11 + 168 13 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 12 + 169 13 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 13 + 170 14 1 Al 1 3 0 0 1 F s 5.960 1 0 0 14 + 171 14 1 Al 2 3 0 0 2 F s 4.527 1 0 0 15 + 172 14 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 16 + 173 14 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 17 + 174 14 1 Al 5 3 1 1 1 F px 6.924 1 0 0 18 + 175 14 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 19 + 176 14 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 20 + 177 14 1 Al 8 3 1 1 2 F px 5.130 1 0 0 21 + 178 14 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 22 + 179 14 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 23 + 180 14 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 24 + 181 14 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 25 + 182 14 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 26 + 183 15 1 Al 1 3 0 0 1 F s 5.960 1 0 0 27 + 184 15 1 Al 2 3 0 0 2 F s 4.527 1 0 0 28 + 185 15 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 29 + 186 15 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 30 + 187 15 1 Al 5 3 1 1 1 F px 6.924 1 0 0 31 + 188 15 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 32 + 189 15 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 33 + 190 15 1 Al 8 3 1 1 2 F px 5.130 1 0 0 34 + 191 15 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 35 + 192 15 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 36 + 193 15 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 37 + 194 15 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 38 + 195 15 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 39 + 196 16 1 Al 1 3 0 0 1 F s 5.960 1 0 0 40 + 197 16 1 Al 2 3 0 0 2 F s 4.527 1 0 0 41 + 198 16 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 42 + 199 16 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 43 + 200 16 1 Al 5 3 1 1 1 F px 6.924 1 0 0 44 + 201 16 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 45 + 202 16 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 46 + 203 16 1 Al 8 3 1 1 2 F px 5.130 1 0 0 47 + 204 16 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 48 + 205 16 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 49 + 206 16 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 50 + 207 16 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 51 + 208 16 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 52 + 209 17 1 Al 1 3 0 0 1 F s 5.960 1 0 0 53 + 210 17 1 Al 2 3 0 0 2 F s 4.527 1 0 0 54 + 211 17 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 55 + 212 17 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 56 + 213 17 1 Al 5 3 1 1 1 F px 6.924 1 0 0 57 + 214 17 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 58 + 215 17 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 59 + 216 17 1 Al 8 3 1 1 2 F px 5.130 1 0 0 60 + 217 17 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 61 + 218 17 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 62 + 219 17 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 63 + 220 17 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 64 + 221 17 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 65 + 222 18 1 Al 1 3 0 0 1 F s 5.960 1 0 0 66 + 223 18 1 Al 2 3 0 0 2 F s 4.527 1 0 0 67 + 224 18 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 68 + 225 18 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 69 + 226 18 1 Al 5 3 1 1 1 F px 6.924 1 0 0 70 + 227 18 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 71 + 228 18 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 72 + 229 18 1 Al 8 3 1 1 2 F px 5.130 1 0 0 73 + 230 18 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 74 + 231 18 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 75 + 232 18 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 76 + 233 18 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 77 + 234 18 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 78 + 235 19 1 Al 1 3 0 0 1 F s 5.960 1 0 0 79 + 236 19 1 Al 2 3 0 0 2 F s 4.527 1 0 0 80 + 237 19 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 81 + 238 19 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 82 + 239 19 1 Al 5 3 1 1 1 F px 6.924 1 0 0 83 + 240 19 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 84 + 241 19 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 85 + 242 19 1 Al 8 3 1 1 2 F px 5.130 1 0 0 86 + 243 19 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 87 + 244 19 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 88 + 245 19 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 89 + 246 19 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 90 + 247 19 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 91 + 248 20 1 Al 1 3 0 0 1 F s 5.960 1 0 0 92 + 249 20 1 Al 2 3 0 0 2 F s 4.527 1 0 0 93 + 250 20 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 94 + 251 20 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 95 + 252 20 1 Al 5 3 1 1 1 F px 6.924 1 0 0 96 + 253 20 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 97 + 254 20 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 98 + 255 20 1 Al 8 3 1 1 2 F px 5.130 1 0 0 99 + 256 20 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 100 + 257 20 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 101 + 258 20 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 102 + 259 20 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 103 + 260 20 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 104 + 261 21 1 Al 1 3 0 0 1 F s 5.960 1 0 0 105 + 262 21 1 Al 2 3 0 0 2 F s 4.527 1 0 0 106 + 263 21 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 107 + 264 21 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 108 + 265 21 1 Al 5 3 1 1 1 F px 6.924 1 0 0 109 + 266 21 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 110 + 267 21 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 111 + 268 21 1 Al 8 3 1 1 2 F px 5.130 1 0 0 112 + 269 21 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 113 + 270 21 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 114 + 271 21 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 115 + 272 21 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 116 + 273 21 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 117 + 274 22 1 Al 1 3 0 0 1 F s 5.960 1 0 0 118 + 275 22 1 Al 2 3 0 0 2 F s 4.527 1 0 0 119 + 276 22 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 120 + 277 22 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 121 + 278 22 1 Al 5 3 1 1 1 F px 6.924 1 0 0 122 + 279 22 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 123 + 280 22 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 124 + 281 22 1 Al 8 3 1 1 2 F px 5.130 1 0 0 125 + 282 22 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 126 + 283 22 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 127 + 284 22 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 128 + 285 22 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 129 + 286 22 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 130 + 287 23 1 Al 1 3 0 0 1 F s 5.960 1 0 0 131 + 288 23 1 Al 2 3 0 0 2 F s 4.527 1 0 0 132 + 289 23 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 133 + 290 23 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 134 + 291 23 1 Al 5 3 1 1 1 F px 6.924 1 0 0 135 + 292 23 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 136 + 293 23 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 137 + 294 23 1 Al 8 3 1 1 2 F px 5.130 1 0 0 138 + 295 23 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 139 + 296 23 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 140 + 297 23 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 141 + 298 23 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 142 + 299 23 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 143 + 300 24 1 Al 1 3 0 0 1 F s 5.960 1 0 0 144 + 301 24 1 Al 2 3 0 0 2 F s 4.527 1 0 0 145 + 302 24 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 146 + 303 24 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 147 + 304 24 1 Al 5 3 1 1 1 F px 6.924 1 0 0 148 + 305 24 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 149 + 306 24 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 150 + 307 24 1 Al 8 3 1 1 2 F px 5.130 1 0 0 151 + 308 24 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 152 + 309 24 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 153 + 310 24 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 154 + 311 24 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 155 + 312 24 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 156 + 313 25 1 Al 1 3 0 0 1 F s 5.960 2 0 0 1 + 314 25 1 Al 2 3 0 0 2 F s 4.527 2 0 0 2 + 315 25 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 3 + 316 25 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 4 + 317 25 1 Al 5 3 1 1 1 F px 6.924 2 0 0 5 + 318 25 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 6 + 319 25 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 7 + 320 25 1 Al 8 3 1 1 2 F px 5.130 2 0 0 8 + 321 25 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 9 + 322 25 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 10 + 323 25 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 11 + 324 25 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 12 + 325 25 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 13 + 326 26 1 Al 1 3 0 0 1 F s 5.960 2 0 0 14 + 327 26 1 Al 2 3 0 0 2 F s 4.527 2 0 0 15 + 328 26 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 16 + 329 26 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 17 + 330 26 1 Al 5 3 1 1 1 F px 6.924 2 0 0 18 + 331 26 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 19 + 332 26 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 20 + 333 26 1 Al 8 3 1 1 2 F px 5.130 2 0 0 21 + 334 26 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 22 + 335 26 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 23 + 336 26 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 24 + 337 26 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 25 + 338 26 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 26 + 339 27 1 Al 1 3 0 0 1 F s 5.960 2 0 0 27 + 340 27 1 Al 2 3 0 0 2 F s 4.527 2 0 0 28 + 341 27 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 29 + 342 27 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 30 + 343 27 1 Al 5 3 1 1 1 F px 6.924 2 0 0 31 + 344 27 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 32 + 345 27 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 33 + 346 27 1 Al 8 3 1 1 2 F px 5.130 2 0 0 34 + 347 27 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 35 + 348 27 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 36 + 349 27 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 37 + 350 27 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 38 + 351 27 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 39 + 352 28 1 Al 1 3 0 0 1 F s 5.960 2 0 0 40 + 353 28 1 Al 2 3 0 0 2 F s 4.527 2 0 0 41 + 354 28 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 42 + 355 28 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 43 + 356 28 1 Al 5 3 1 1 1 F px 6.924 2 0 0 44 + 357 28 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 45 + 358 28 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 46 + 359 28 1 Al 8 3 1 1 2 F px 5.130 2 0 0 47 + 360 28 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 48 + 361 28 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 49 + 362 28 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 50 + 363 28 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 51 + 364 28 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 52 + 365 29 1 Al 1 3 0 0 1 F s 5.960 2 0 0 53 + 366 29 1 Al 2 3 0 0 2 F s 4.527 2 0 0 54 + 367 29 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 55 + 368 29 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 56 + 369 29 1 Al 5 3 1 1 1 F px 6.924 2 0 0 57 + 370 29 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 58 + 371 29 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 59 + 372 29 1 Al 8 3 1 1 2 F px 5.130 2 0 0 60 + 373 29 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 61 + 374 29 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 62 + 375 29 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 63 + 376 29 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 64 + 377 29 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 65 + 378 30 1 Al 1 3 0 0 1 F s 5.960 2 0 0 66 + 379 30 1 Al 2 3 0 0 2 F s 4.527 2 0 0 67 + 380 30 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 68 + 381 30 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 69 + 382 30 1 Al 5 3 1 1 1 F px 6.924 2 0 0 70 + 383 30 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 71 + 384 30 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 72 + 385 30 1 Al 8 3 1 1 2 F px 5.130 2 0 0 73 + 386 30 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 74 + 387 30 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 75 + 388 30 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 76 + 389 30 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 77 + 390 30 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 78 + 391 31 1 Al 1 3 0 0 1 F s 5.960 2 0 0 79 + 392 31 1 Al 2 3 0 0 2 F s 4.527 2 0 0 80 + 393 31 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 81 + 394 31 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 82 + 395 31 1 Al 5 3 1 1 1 F px 6.924 2 0 0 83 + 396 31 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 84 + 397 31 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 85 + 398 31 1 Al 8 3 1 1 2 F px 5.130 2 0 0 86 + 399 31 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 87 + 400 31 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 88 + 401 31 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 89 + 402 31 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 90 + 403 31 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 91 + 404 32 1 Al 1 3 0 0 1 F s 5.960 2 0 0 92 + 405 32 1 Al 2 3 0 0 2 F s 4.527 2 0 0 93 + 406 32 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 94 + 407 32 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 95 + 408 32 1 Al 5 3 1 1 1 F px 6.924 2 0 0 96 + 409 32 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 97 + 410 32 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 98 + 411 32 1 Al 8 3 1 1 2 F px 5.130 2 0 0 99 + 412 32 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 100 + 413 32 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 101 + 414 32 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 102 + 415 32 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 103 + 416 32 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 104 + 417 33 1 Al 1 3 0 0 1 F s 5.960 2 0 0 105 + 418 33 1 Al 2 3 0 0 2 F s 4.527 2 0 0 106 + 419 33 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 107 + 420 33 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 108 + 421 33 1 Al 5 3 1 1 1 F px 6.924 2 0 0 109 + 422 33 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 110 + 423 33 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 111 + 424 33 1 Al 8 3 1 1 2 F px 5.130 2 0 0 112 + 425 33 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 113 + 426 33 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 114 + 427 33 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 115 + 428 33 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 116 + 429 33 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 117 + 430 34 1 Al 1 3 0 0 1 F s 5.960 2 0 0 118 + 431 34 1 Al 2 3 0 0 2 F s 4.527 2 0 0 119 + 432 34 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 120 + 433 34 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 121 + 434 34 1 Al 5 3 1 1 1 F px 6.924 2 0 0 122 + 435 34 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 123 + 436 34 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 124 + 437 34 1 Al 8 3 1 1 2 F px 5.130 2 0 0 125 + 438 34 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 126 + 439 34 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 127 + 440 34 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 128 + 441 34 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 129 + 442 34 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 130 + 443 35 1 Al 1 3 0 0 1 F s 5.960 2 0 0 131 + 444 35 1 Al 2 3 0 0 2 F s 4.527 2 0 0 132 + 445 35 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 133 + 446 35 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 134 + 447 35 1 Al 5 3 1 1 1 F px 6.924 2 0 0 135 + 448 35 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 136 + 449 35 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 137 + 450 35 1 Al 8 3 1 1 2 F px 5.130 2 0 0 138 + 451 35 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 139 + 452 35 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 140 + 453 35 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 141 + 454 35 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 142 + 455 35 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 143 + 456 36 1 Al 1 3 0 0 1 F s 5.960 2 0 0 144 + 457 36 1 Al 2 3 0 0 2 F s 4.527 2 0 0 145 + 458 36 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 146 + 459 36 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 147 + 460 36 1 Al 5 3 1 1 1 F px 6.924 2 0 0 148 + 461 36 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 149 + 462 36 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 150 + 463 36 1 Al 8 3 1 1 2 F px 5.130 2 0 0 151 + 464 36 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 152 + 465 36 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 153 + 466 36 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 154 + 467 36 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 155 + 468 36 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 156 + 469 37 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 1 + 470 37 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 2 + 471 37 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 3 + 472 37 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 4 + 473 37 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 5 + 474 37 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 6 + 475 37 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 7 + 476 37 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 8 + 477 37 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 9 + 478 37 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 10 + 479 37 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 11 + 480 37 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 12 + 481 37 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 13 + 482 38 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 14 + 483 38 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 15 + 484 38 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 16 + 485 38 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 17 + 486 38 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 18 + 487 38 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 19 + 488 38 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 20 + 489 38 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 21 + 490 38 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 22 + 491 38 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 23 + 492 38 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 24 + 493 38 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 25 + 494 38 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 26 + 495 39 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 27 + 496 39 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 28 + 497 39 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 29 + 498 39 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 30 + 499 39 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 31 + 500 39 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 32 + 501 39 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 33 + 502 39 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 34 + 503 39 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 35 + 504 39 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 36 + 505 39 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 37 + 506 39 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 38 + 507 39 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 39 + 508 40 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 40 + 509 40 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 41 + 510 40 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 42 + 511 40 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 43 + 512 40 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 44 + 513 40 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 45 + 514 40 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 46 + 515 40 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 47 + 516 40 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 48 + 517 40 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 49 + 518 40 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 50 + 519 40 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 51 + 520 40 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 52 + 521 41 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 53 + 522 41 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 54 + 523 41 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 55 + 524 41 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 56 + 525 41 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 57 + 526 41 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 58 + 527 41 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 59 + 528 41 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 60 + 529 41 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 61 + 530 41 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 62 + 531 41 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 63 + 532 41 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 64 + 533 41 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 65 + 534 42 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 66 + 535 42 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 67 + 536 42 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 68 + 537 42 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 69 + 538 42 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 70 + 539 42 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 71 + 540 42 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 72 + 541 42 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 73 + 542 42 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 74 + 543 42 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 75 + 544 42 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 76 + 545 42 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 77 + 546 42 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 78 + 547 43 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 79 + 548 43 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 80 + 549 43 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 81 + 550 43 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 82 + 551 43 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 83 + 552 43 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 84 + 553 43 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 85 + 554 43 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 86 + 555 43 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 87 + 556 43 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 88 + 557 43 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 89 + 558 43 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 90 + 559 43 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 91 + 560 44 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 92 + 561 44 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 93 + 562 44 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 94 + 563 44 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 95 + 564 44 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 96 + 565 44 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 97 + 566 44 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 98 + 567 44 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 99 + 568 44 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 100 + 569 44 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 101 + 570 44 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 102 + 571 44 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 103 + 572 44 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 104 + 573 45 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 105 + 574 45 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 106 + 575 45 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 107 + 576 45 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 108 + 577 45 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 109 + 578 45 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 110 + 579 45 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 111 + 580 45 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 112 + 581 45 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 113 + 582 45 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 114 + 583 45 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 115 + 584 45 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 116 + 585 45 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 117 + 586 46 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 118 + 587 46 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 119 + 588 46 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 120 + 589 46 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 121 + 590 46 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 122 + 591 46 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 123 + 592 46 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 124 + 593 46 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 125 + 594 46 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 126 + 595 46 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 127 + 596 46 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 128 + 597 46 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 129 + 598 46 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 130 + 599 47 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 131 + 600 47 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 132 + 601 47 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 133 + 602 47 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 134 + 603 47 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 135 + 604 47 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 136 + 605 47 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 137 + 606 47 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 138 + 607 47 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 139 + 608 47 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 140 + 609 47 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 141 + 610 47 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 142 + 611 47 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 143 + 612 48 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 144 + 613 48 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 145 + 614 48 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 146 + 615 48 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 147 + 616 48 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 148 + 617 48 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 149 + 618 48 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 150 + 619 48 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 151 + 620 48 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 152 + 621 48 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 153 + 622 48 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 154 + 623 48 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 155 + 624 48 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 156 + 625 49 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 1 + 626 49 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 2 + 627 49 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 3 + 628 49 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 4 + 629 49 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 5 + 630 49 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 6 + 631 49 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 7 + 632 49 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 8 + 633 49 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 9 + 634 49 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 10 + 635 49 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 11 + 636 49 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 12 + 637 49 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 13 + 638 50 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 14 + 639 50 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 15 + 640 50 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 16 + 641 50 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 17 + 642 50 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 18 + 643 50 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 19 + 644 50 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 20 + 645 50 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 21 + 646 50 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 22 + 647 50 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 23 + 648 50 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 24 + 649 50 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 25 + 650 50 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 26 + 651 51 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 27 + 652 51 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 28 + 653 51 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 29 + 654 51 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 30 + 655 51 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 31 + 656 51 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 32 + 657 51 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 33 + 658 51 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 34 + 659 51 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 35 + 660 51 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 36 + 661 51 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 37 + 662 51 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 38 + 663 51 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 39 + 664 52 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 40 + 665 52 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 41 + 666 52 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 42 + 667 52 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 43 + 668 52 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 44 + 669 52 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 45 + 670 52 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 46 + 671 52 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 47 + 672 52 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 48 + 673 52 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 49 + 674 52 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 50 + 675 52 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 51 + 676 52 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 52 + 677 53 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 53 + 678 53 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 54 + 679 53 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 55 + 680 53 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 56 + 681 53 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 57 + 682 53 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 58 + 683 53 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 59 + 684 53 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 60 + 685 53 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 61 + 686 53 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 62 + 687 53 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 63 + 688 53 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 64 + 689 53 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 65 + 690 54 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 66 + 691 54 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 67 + 692 54 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 68 + 693 54 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 69 + 694 54 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 70 + 695 54 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 71 + 696 54 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 72 + 697 54 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 73 + 698 54 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 74 + 699 54 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 75 + 700 54 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 76 + 701 54 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 77 + 702 54 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 78 + 703 55 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 79 + 704 55 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 80 + 705 55 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 81 + 706 55 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 82 + 707 55 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 83 + 708 55 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 84 + 709 55 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 85 + 710 55 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 86 + 711 55 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 87 + 712 55 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 88 + 713 55 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 89 + 714 55 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 90 + 715 55 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 91 + 716 56 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 92 + 717 56 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 93 + 718 56 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 94 + 719 56 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 95 + 720 56 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 96 + 721 56 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 97 + 722 56 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 98 + 723 56 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 99 + 724 56 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 100 + 725 56 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 101 + 726 56 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 102 + 727 56 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 103 + 728 56 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 104 + 729 57 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 105 + 730 57 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 106 + 731 57 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 107 + 732 57 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 108 + 733 57 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 109 + 734 57 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 110 + 735 57 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 111 + 736 57 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 112 + 737 57 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 113 + 738 57 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 114 + 739 57 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 115 + 740 57 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 116 + 741 57 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 117 + 742 58 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 118 + 743 58 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 119 + 744 58 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 120 + 745 58 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 121 + 746 58 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 122 + 747 58 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 123 + 748 58 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 124 + 749 58 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 125 + 750 58 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 126 + 751 58 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 127 + 752 58 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 128 + 753 58 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 129 + 754 58 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 130 + 755 59 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 131 + 756 59 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 132 + 757 59 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 133 + 758 59 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 134 + 759 59 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 135 + 760 59 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 136 + 761 59 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 137 + 762 59 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 138 + 763 59 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 139 + 764 59 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 140 + 765 59 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 141 + 766 59 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 142 + 767 59 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 143 + 768 60 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 144 + 769 60 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 145 + 770 60 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 146 + 771 60 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 147 + 772 60 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 148 + 773 60 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 149 + 774 60 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 150 + 775 60 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 151 + 776 60 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 152 + 777 60 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 153 + 778 60 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 154 + 779 60 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 155 + 780 60 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 156 + 781 61 1 Al 1 3 0 0 1 F s 5.960 0 1 0 1 + 782 61 1 Al 2 3 0 0 2 F s 4.527 0 1 0 2 + 783 61 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 3 + 784 61 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 4 + 785 61 1 Al 5 3 1 1 1 F px 6.924 0 1 0 5 + 786 61 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 6 + 787 61 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 7 + 788 61 1 Al 8 3 1 1 2 F px 5.130 0 1 0 8 + 789 61 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 9 + 790 61 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 10 + 791 61 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 11 + 792 61 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 12 + 793 61 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 13 + 794 62 1 Al 1 3 0 0 1 F s 5.960 0 1 0 14 + 795 62 1 Al 2 3 0 0 2 F s 4.527 0 1 0 15 + 796 62 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 16 + 797 62 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 17 + 798 62 1 Al 5 3 1 1 1 F px 6.924 0 1 0 18 + 799 62 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 19 + 800 62 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 20 + 801 62 1 Al 8 3 1 1 2 F px 5.130 0 1 0 21 + 802 62 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 22 + 803 62 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 23 + 804 62 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 24 + 805 62 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 25 + 806 62 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 26 + 807 63 1 Al 1 3 0 0 1 F s 5.960 0 1 0 27 + 808 63 1 Al 2 3 0 0 2 F s 4.527 0 1 0 28 + 809 63 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 29 + 810 63 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 30 + 811 63 1 Al 5 3 1 1 1 F px 6.924 0 1 0 31 + 812 63 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 32 + 813 63 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 33 + 814 63 1 Al 8 3 1 1 2 F px 5.130 0 1 0 34 + 815 63 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 35 + 816 63 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 36 + 817 63 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 37 + 818 63 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 38 + 819 63 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 39 + 820 64 1 Al 1 3 0 0 1 F s 5.960 0 1 0 40 + 821 64 1 Al 2 3 0 0 2 F s 4.527 0 1 0 41 + 822 64 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 42 + 823 64 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 43 + 824 64 1 Al 5 3 1 1 1 F px 6.924 0 1 0 44 + 825 64 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 45 + 826 64 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 46 + 827 64 1 Al 8 3 1 1 2 F px 5.130 0 1 0 47 + 828 64 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 48 + 829 64 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 49 + 830 64 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 50 + 831 64 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 51 + 832 64 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 52 + 833 65 1 Al 1 3 0 0 1 F s 5.960 0 1 0 53 + 834 65 1 Al 2 3 0 0 2 F s 4.527 0 1 0 54 + 835 65 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 55 + 836 65 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 56 + 837 65 1 Al 5 3 1 1 1 F px 6.924 0 1 0 57 + 838 65 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 58 + 839 65 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 59 + 840 65 1 Al 8 3 1 1 2 F px 5.130 0 1 0 60 + 841 65 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 61 + 842 65 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 62 + 843 65 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 63 + 844 65 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 64 + 845 65 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 65 + 846 66 1 Al 1 3 0 0 1 F s 5.960 0 1 0 66 + 847 66 1 Al 2 3 0 0 2 F s 4.527 0 1 0 67 + 848 66 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 68 + 849 66 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 69 + 850 66 1 Al 5 3 1 1 1 F px 6.924 0 1 0 70 + 851 66 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 71 + 852 66 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 72 + 853 66 1 Al 8 3 1 1 2 F px 5.130 0 1 0 73 + 854 66 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 74 + 855 66 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 75 + 856 66 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 76 + 857 66 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 77 + 858 66 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 78 + 859 67 1 Al 1 3 0 0 1 F s 5.960 0 1 0 79 + 860 67 1 Al 2 3 0 0 2 F s 4.527 0 1 0 80 + 861 67 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 81 + 862 67 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 82 + 863 67 1 Al 5 3 1 1 1 F px 6.924 0 1 0 83 + 864 67 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 84 + 865 67 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 85 + 866 67 1 Al 8 3 1 1 2 F px 5.130 0 1 0 86 + 867 67 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 87 + 868 67 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 88 + 869 67 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 89 + 870 67 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 90 + 871 67 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 91 + 872 68 1 Al 1 3 0 0 1 F s 5.960 0 1 0 92 + 873 68 1 Al 2 3 0 0 2 F s 4.527 0 1 0 93 + 874 68 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 94 + 875 68 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 95 + 876 68 1 Al 5 3 1 1 1 F px 6.924 0 1 0 96 + 877 68 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 97 + 878 68 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 98 + 879 68 1 Al 8 3 1 1 2 F px 5.130 0 1 0 99 + 880 68 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 100 + 881 68 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 101 + 882 68 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 102 + 883 68 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 103 + 884 68 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 104 + 885 69 1 Al 1 3 0 0 1 F s 5.960 0 1 0 105 + 886 69 1 Al 2 3 0 0 2 F s 4.527 0 1 0 106 + 887 69 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 107 + 888 69 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 108 + 889 69 1 Al 5 3 1 1 1 F px 6.924 0 1 0 109 + 890 69 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 110 + 891 69 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 111 + 892 69 1 Al 8 3 1 1 2 F px 5.130 0 1 0 112 + 893 69 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 113 + 894 69 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 114 + 895 69 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 115 + 896 69 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 116 + 897 69 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 117 + 898 70 1 Al 1 3 0 0 1 F s 5.960 0 1 0 118 + 899 70 1 Al 2 3 0 0 2 F s 4.527 0 1 0 119 + 900 70 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 120 + 901 70 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 121 + 902 70 1 Al 5 3 1 1 1 F px 6.924 0 1 0 122 + 903 70 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 123 + 904 70 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 124 + 905 70 1 Al 8 3 1 1 2 F px 5.130 0 1 0 125 + 906 70 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 126 + 907 70 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 127 + 908 70 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 128 + 909 70 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 129 + 910 70 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 130 + 911 71 1 Al 1 3 0 0 1 F s 5.960 0 1 0 131 + 912 71 1 Al 2 3 0 0 2 F s 4.527 0 1 0 132 + 913 71 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 133 + 914 71 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 134 + 915 71 1 Al 5 3 1 1 1 F px 6.924 0 1 0 135 + 916 71 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 136 + 917 71 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 137 + 918 71 1 Al 8 3 1 1 2 F px 5.130 0 1 0 138 + 919 71 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 139 + 920 71 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 140 + 921 71 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 141 + 922 71 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 142 + 923 71 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 143 + 924 72 1 Al 1 3 0 0 1 F s 5.960 0 1 0 144 + 925 72 1 Al 2 3 0 0 2 F s 4.527 0 1 0 145 + 926 72 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 146 + 927 72 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 147 + 928 72 1 Al 5 3 1 1 1 F px 6.924 0 1 0 148 + 929 72 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 149 + 930 72 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 150 + 931 72 1 Al 8 3 1 1 2 F px 5.130 0 1 0 151 + 932 72 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 152 + 933 72 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 153 + 934 72 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 154 + 935 72 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 155 + 936 72 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 156 + 937 73 1 Al 1 3 0 0 1 F s 5.960 1 1 0 1 + 938 73 1 Al 2 3 0 0 2 F s 4.527 1 1 0 2 + 939 73 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 3 + 940 73 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 4 + 941 73 1 Al 5 3 1 1 1 F px 6.924 1 1 0 5 + 942 73 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 6 + 943 73 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 7 + 944 73 1 Al 8 3 1 1 2 F px 5.130 1 1 0 8 + 945 73 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 9 + 946 73 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 10 + 947 73 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 11 + 948 73 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 12 + 949 73 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 13 + 950 74 1 Al 1 3 0 0 1 F s 5.960 1 1 0 14 + 951 74 1 Al 2 3 0 0 2 F s 4.527 1 1 0 15 + 952 74 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 16 + 953 74 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 17 + 954 74 1 Al 5 3 1 1 1 F px 6.924 1 1 0 18 + 955 74 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 19 + 956 74 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 20 + 957 74 1 Al 8 3 1 1 2 F px 5.130 1 1 0 21 + 958 74 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 22 + 959 74 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 23 + 960 74 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 24 + 961 74 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 25 + 962 74 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 26 + 963 75 1 Al 1 3 0 0 1 F s 5.960 1 1 0 27 + 964 75 1 Al 2 3 0 0 2 F s 4.527 1 1 0 28 + 965 75 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 29 + 966 75 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 30 + 967 75 1 Al 5 3 1 1 1 F px 6.924 1 1 0 31 + 968 75 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 32 + 969 75 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 33 + 970 75 1 Al 8 3 1 1 2 F px 5.130 1 1 0 34 + 971 75 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 35 + 972 75 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 36 + 973 75 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 37 + 974 75 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 38 + 975 75 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 39 + 976 76 1 Al 1 3 0 0 1 F s 5.960 1 1 0 40 + 977 76 1 Al 2 3 0 0 2 F s 4.527 1 1 0 41 + 978 76 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 42 + 979 76 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 43 + 980 76 1 Al 5 3 1 1 1 F px 6.924 1 1 0 44 + 981 76 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 45 + 982 76 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 46 + 983 76 1 Al 8 3 1 1 2 F px 5.130 1 1 0 47 + 984 76 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 48 + 985 76 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 49 + 986 76 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 50 + 987 76 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 51 + 988 76 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 52 + 989 77 1 Al 1 3 0 0 1 F s 5.960 1 1 0 53 + 990 77 1 Al 2 3 0 0 2 F s 4.527 1 1 0 54 + 991 77 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 55 + 992 77 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 56 + 993 77 1 Al 5 3 1 1 1 F px 6.924 1 1 0 57 + 994 77 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 58 + 995 77 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 59 + 996 77 1 Al 8 3 1 1 2 F px 5.130 1 1 0 60 + 997 77 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 61 + 998 77 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 62 + 999 77 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 63 + 1000 77 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 64 + 1001 77 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 65 + 1002 78 1 Al 1 3 0 0 1 F s 5.960 1 1 0 66 + 1003 78 1 Al 2 3 0 0 2 F s 4.527 1 1 0 67 + 1004 78 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 68 + 1005 78 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 69 + 1006 78 1 Al 5 3 1 1 1 F px 6.924 1 1 0 70 + 1007 78 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 71 + 1008 78 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 72 + 1009 78 1 Al 8 3 1 1 2 F px 5.130 1 1 0 73 + 1010 78 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 74 + 1011 78 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 75 + 1012 78 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 76 + 1013 78 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 77 + 1014 78 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 78 + 1015 79 1 Al 1 3 0 0 1 F s 5.960 1 1 0 79 + 1016 79 1 Al 2 3 0 0 2 F s 4.527 1 1 0 80 + 1017 79 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 81 + 1018 79 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 82 + 1019 79 1 Al 5 3 1 1 1 F px 6.924 1 1 0 83 + 1020 79 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 84 + 1021 79 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 85 + 1022 79 1 Al 8 3 1 1 2 F px 5.130 1 1 0 86 + 1023 79 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 87 + 1024 79 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 88 + 1025 79 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 89 + 1026 79 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 90 + 1027 79 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 91 + 1028 80 1 Al 1 3 0 0 1 F s 5.960 1 1 0 92 + 1029 80 1 Al 2 3 0 0 2 F s 4.527 1 1 0 93 + 1030 80 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 94 + 1031 80 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 95 + 1032 80 1 Al 5 3 1 1 1 F px 6.924 1 1 0 96 + 1033 80 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 97 + 1034 80 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 98 + 1035 80 1 Al 8 3 1 1 2 F px 5.130 1 1 0 99 + 1036 80 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 100 + 1037 80 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 101 + 1038 80 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 102 + 1039 80 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 103 + 1040 80 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 104 + 1041 81 1 Al 1 3 0 0 1 F s 5.960 1 1 0 105 + 1042 81 1 Al 2 3 0 0 2 F s 4.527 1 1 0 106 + 1043 81 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 107 + 1044 81 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 108 + 1045 81 1 Al 5 3 1 1 1 F px 6.924 1 1 0 109 + 1046 81 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 110 + 1047 81 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 111 + 1048 81 1 Al 8 3 1 1 2 F px 5.130 1 1 0 112 + 1049 81 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 113 + 1050 81 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 114 + 1051 81 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 115 + 1052 81 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 116 + 1053 81 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 117 + 1054 82 1 Al 1 3 0 0 1 F s 5.960 1 1 0 118 + 1055 82 1 Al 2 3 0 0 2 F s 4.527 1 1 0 119 + 1056 82 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 120 + 1057 82 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 121 + 1058 82 1 Al 5 3 1 1 1 F px 6.924 1 1 0 122 + 1059 82 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 123 + 1060 82 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 124 + 1061 82 1 Al 8 3 1 1 2 F px 5.130 1 1 0 125 + 1062 82 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 126 + 1063 82 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 127 + 1064 82 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 128 + 1065 82 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 129 + 1066 82 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 130 + 1067 83 1 Al 1 3 0 0 1 F s 5.960 1 1 0 131 + 1068 83 1 Al 2 3 0 0 2 F s 4.527 1 1 0 132 + 1069 83 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 133 + 1070 83 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 134 + 1071 83 1 Al 5 3 1 1 1 F px 6.924 1 1 0 135 + 1072 83 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 136 + 1073 83 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 137 + 1074 83 1 Al 8 3 1 1 2 F px 5.130 1 1 0 138 + 1075 83 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 139 + 1076 83 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 140 + 1077 83 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 141 + 1078 83 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 142 + 1079 83 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 143 + 1080 84 1 Al 1 3 0 0 1 F s 5.960 1 1 0 144 + 1081 84 1 Al 2 3 0 0 2 F s 4.527 1 1 0 145 + 1082 84 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 146 + 1083 84 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 147 + 1084 84 1 Al 5 3 1 1 1 F px 6.924 1 1 0 148 + 1085 84 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 149 + 1086 84 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 150 + 1087 84 1 Al 8 3 1 1 2 F px 5.130 1 1 0 151 + 1088 84 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 152 + 1089 84 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 153 + 1090 84 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 154 + 1091 84 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 155 + 1092 84 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 156 + 1093 85 1 Al 1 3 0 0 1 F s 5.960 2 1 0 1 + 1094 85 1 Al 2 3 0 0 2 F s 4.527 2 1 0 2 + 1095 85 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 3 + 1096 85 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 4 + 1097 85 1 Al 5 3 1 1 1 F px 6.924 2 1 0 5 + 1098 85 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 6 + 1099 85 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 7 + 1100 85 1 Al 8 3 1 1 2 F px 5.130 2 1 0 8 + 1101 85 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 9 + 1102 85 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 10 + 1103 85 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 11 + 1104 85 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 12 + 1105 85 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 13 + 1106 86 1 Al 1 3 0 0 1 F s 5.960 2 1 0 14 + 1107 86 1 Al 2 3 0 0 2 F s 4.527 2 1 0 15 + 1108 86 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 16 + 1109 86 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 17 + 1110 86 1 Al 5 3 1 1 1 F px 6.924 2 1 0 18 + 1111 86 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 19 + 1112 86 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 20 + 1113 86 1 Al 8 3 1 1 2 F px 5.130 2 1 0 21 + 1114 86 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 22 + 1115 86 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 23 + 1116 86 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 24 + 1117 86 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 25 + 1118 86 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 26 + 1119 87 1 Al 1 3 0 0 1 F s 5.960 2 1 0 27 + 1120 87 1 Al 2 3 0 0 2 F s 4.527 2 1 0 28 + 1121 87 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 29 + 1122 87 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 30 + 1123 87 1 Al 5 3 1 1 1 F px 6.924 2 1 0 31 + 1124 87 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 32 + 1125 87 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 33 + 1126 87 1 Al 8 3 1 1 2 F px 5.130 2 1 0 34 + 1127 87 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 35 + 1128 87 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 36 + 1129 87 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 37 + 1130 87 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 38 + 1131 87 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 39 + 1132 88 1 Al 1 3 0 0 1 F s 5.960 2 1 0 40 + 1133 88 1 Al 2 3 0 0 2 F s 4.527 2 1 0 41 + 1134 88 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 42 + 1135 88 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 43 + 1136 88 1 Al 5 3 1 1 1 F px 6.924 2 1 0 44 + 1137 88 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 45 + 1138 88 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 46 + 1139 88 1 Al 8 3 1 1 2 F px 5.130 2 1 0 47 + 1140 88 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 48 + 1141 88 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 49 + 1142 88 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 50 + 1143 88 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 51 + 1144 88 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 52 + 1145 89 1 Al 1 3 0 0 1 F s 5.960 2 1 0 53 + 1146 89 1 Al 2 3 0 0 2 F s 4.527 2 1 0 54 + 1147 89 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 55 + 1148 89 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 56 + 1149 89 1 Al 5 3 1 1 1 F px 6.924 2 1 0 57 + 1150 89 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 58 + 1151 89 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 59 + 1152 89 1 Al 8 3 1 1 2 F px 5.130 2 1 0 60 + 1153 89 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 61 + 1154 89 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 62 + 1155 89 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 63 + 1156 89 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 64 + 1157 89 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 65 + 1158 90 1 Al 1 3 0 0 1 F s 5.960 2 1 0 66 + 1159 90 1 Al 2 3 0 0 2 F s 4.527 2 1 0 67 + 1160 90 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 68 + 1161 90 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 69 + 1162 90 1 Al 5 3 1 1 1 F px 6.924 2 1 0 70 + 1163 90 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 71 + 1164 90 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 72 + 1165 90 1 Al 8 3 1 1 2 F px 5.130 2 1 0 73 + 1166 90 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 74 + 1167 90 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 75 + 1168 90 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 76 + 1169 90 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 77 + 1170 90 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 78 + 1171 91 1 Al 1 3 0 0 1 F s 5.960 2 1 0 79 + 1172 91 1 Al 2 3 0 0 2 F s 4.527 2 1 0 80 + 1173 91 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 81 + 1174 91 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 82 + 1175 91 1 Al 5 3 1 1 1 F px 6.924 2 1 0 83 + 1176 91 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 84 + 1177 91 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 85 + 1178 91 1 Al 8 3 1 1 2 F px 5.130 2 1 0 86 + 1179 91 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 87 + 1180 91 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 88 + 1181 91 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 89 + 1182 91 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 90 + 1183 91 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 91 + 1184 92 1 Al 1 3 0 0 1 F s 5.960 2 1 0 92 + 1185 92 1 Al 2 3 0 0 2 F s 4.527 2 1 0 93 + 1186 92 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 94 + 1187 92 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 95 + 1188 92 1 Al 5 3 1 1 1 F px 6.924 2 1 0 96 + 1189 92 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 97 + 1190 92 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 98 + 1191 92 1 Al 8 3 1 1 2 F px 5.130 2 1 0 99 + 1192 92 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 100 + 1193 92 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 101 + 1194 92 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 102 + 1195 92 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 103 + 1196 92 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 104 + 1197 93 1 Al 1 3 0 0 1 F s 5.960 2 1 0 105 + 1198 93 1 Al 2 3 0 0 2 F s 4.527 2 1 0 106 + 1199 93 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 107 + 1200 93 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 108 + 1201 93 1 Al 5 3 1 1 1 F px 6.924 2 1 0 109 + 1202 93 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 110 + 1203 93 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 111 + 1204 93 1 Al 8 3 1 1 2 F px 5.130 2 1 0 112 + 1205 93 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 113 + 1206 93 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 114 + 1207 93 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 115 + 1208 93 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 116 + 1209 93 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 117 + 1210 94 1 Al 1 3 0 0 1 F s 5.960 2 1 0 118 + 1211 94 1 Al 2 3 0 0 2 F s 4.527 2 1 0 119 + 1212 94 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 120 + 1213 94 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 121 + 1214 94 1 Al 5 3 1 1 1 F px 6.924 2 1 0 122 + 1215 94 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 123 + 1216 94 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 124 + 1217 94 1 Al 8 3 1 1 2 F px 5.130 2 1 0 125 + 1218 94 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 126 + 1219 94 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 127 + 1220 94 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 128 + 1221 94 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 129 + 1222 94 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 130 + 1223 95 1 Al 1 3 0 0 1 F s 5.960 2 1 0 131 + 1224 95 1 Al 2 3 0 0 2 F s 4.527 2 1 0 132 + 1225 95 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 133 + 1226 95 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 134 + 1227 95 1 Al 5 3 1 1 1 F px 6.924 2 1 0 135 + 1228 95 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 136 + 1229 95 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 137 + 1230 95 1 Al 8 3 1 1 2 F px 5.130 2 1 0 138 + 1231 95 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 139 + 1232 95 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 140 + 1233 95 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 141 + 1234 95 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 142 + 1235 95 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 143 + 1236 96 1 Al 1 3 0 0 1 F s 5.960 2 1 0 144 + 1237 96 1 Al 2 3 0 0 2 F s 4.527 2 1 0 145 + 1238 96 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 146 + 1239 96 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 147 + 1240 96 1 Al 5 3 1 1 1 F px 6.924 2 1 0 148 + 1241 96 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 149 + 1242 96 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 150 + 1243 96 1 Al 8 3 1 1 2 F px 5.130 2 1 0 151 + 1244 96 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 152 + 1245 96 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 153 + 1246 96 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 154 + 1247 96 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 155 + 1248 96 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 156 + 1249 97 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 1 + 1250 97 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 2 + 1251 97 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 3 + 1252 97 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 4 + 1253 97 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 5 + 1254 97 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 6 + 1255 97 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 7 + 1256 97 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 8 + 1257 97 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 9 + 1258 97 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 10 + 1259 97 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 11 + 1260 97 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 12 + 1261 97 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 13 + 1262 98 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 14 + 1263 98 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 15 + 1264 98 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 16 + 1265 98 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 17 + 1266 98 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 18 + 1267 98 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 19 + 1268 98 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 20 + 1269 98 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 21 + 1270 98 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 22 + 1271 98 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 23 + 1272 98 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 24 + 1273 98 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 25 + 1274 98 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 26 + 1275 99 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 27 + 1276 99 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 28 + 1277 99 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 29 + 1278 99 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 30 + 1279 99 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 31 + 1280 99 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 32 + 1281 99 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 33 + 1282 99 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 34 + 1283 99 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 35 + 1284 99 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 36 + 1285 99 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 37 + 1286 99 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 38 + 1287 99 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 39 + 1288 100 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 40 + 1289 100 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 41 + 1290 100 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 42 + 1291 100 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 43 + 1292 100 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 44 + 1293 100 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 45 + 1294 100 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 46 + 1295 100 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 47 + 1296 100 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 48 + 1297 100 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 49 + 1298 100 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 50 + 1299 100 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 51 + 1300 100 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 52 + 1301 101 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 53 + 1302 101 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 54 + 1303 101 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 55 + 1304 101 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 56 + 1305 101 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 57 + 1306 101 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 58 + 1307 101 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 59 + 1308 101 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 60 + 1309 101 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 61 + 1310 101 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 62 + 1311 101 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 63 + 1312 101 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 64 + 1313 101 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 65 + 1314 102 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 66 + 1315 102 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 67 + 1316 102 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 68 + 1317 102 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 69 + 1318 102 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 70 + 1319 102 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 71 + 1320 102 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 72 + 1321 102 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 73 + 1322 102 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 74 + 1323 102 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 75 + 1324 102 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 76 + 1325 102 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 77 + 1326 102 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 78 + 1327 103 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 79 + 1328 103 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 80 + 1329 103 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 81 + 1330 103 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 82 + 1331 103 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 83 + 1332 103 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 84 + 1333 103 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 85 + 1334 103 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 86 + 1335 103 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 87 + 1336 103 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 88 + 1337 103 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 89 + 1338 103 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 90 + 1339 103 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 91 + 1340 104 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 92 + 1341 104 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 93 + 1342 104 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 94 + 1343 104 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 95 + 1344 104 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 96 + 1345 104 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 97 + 1346 104 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 98 + 1347 104 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 99 + 1348 104 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 100 + 1349 104 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 101 + 1350 104 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 102 + 1351 104 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 103 + 1352 104 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 104 + 1353 105 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 105 + 1354 105 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 106 + 1355 105 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 107 + 1356 105 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 108 + 1357 105 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 109 + 1358 105 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 110 + 1359 105 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 111 + 1360 105 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 112 + 1361 105 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 113 + 1362 105 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 114 + 1363 105 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 115 + 1364 105 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 116 + 1365 105 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 117 + 1366 106 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 118 + 1367 106 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 119 + 1368 106 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 120 + 1369 106 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 121 + 1370 106 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 122 + 1371 106 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 123 + 1372 106 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 124 + 1373 106 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 125 + 1374 106 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 126 + 1375 106 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 127 + 1376 106 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 128 + 1377 106 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 129 + 1378 106 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 130 + 1379 107 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 131 + 1380 107 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 132 + 1381 107 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 133 + 1382 107 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 134 + 1383 107 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 135 + 1384 107 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 136 + 1385 107 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 137 + 1386 107 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 138 + 1387 107 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 139 + 1388 107 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 140 + 1389 107 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 141 + 1390 107 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 142 + 1391 107 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 143 + 1392 108 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 144 + 1393 108 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 145 + 1394 108 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 146 + 1395 108 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 147 + 1396 108 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 148 + 1397 108 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 149 + 1398 108 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 150 + 1399 108 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 151 + 1400 108 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 152 + 1401 108 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 153 + 1402 108 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 154 + 1403 108 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 155 + 1404 108 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 156 + 1405 109 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 1 + 1406 109 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 2 + 1407 109 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 3 + 1408 109 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 4 + 1409 109 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 5 + 1410 109 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 6 + 1411 109 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 7 + 1412 109 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 8 + 1413 109 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 9 + 1414 109 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 10 + 1415 109 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 11 + 1416 109 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 12 + 1417 109 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 13 + 1418 110 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 14 + 1419 110 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 15 + 1420 110 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 16 + 1421 110 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 17 + 1422 110 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 18 + 1423 110 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 19 + 1424 110 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 20 + 1425 110 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 21 + 1426 110 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 22 + 1427 110 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 23 + 1428 110 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 24 + 1429 110 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 25 + 1430 110 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 26 + 1431 111 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 27 + 1432 111 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 28 + 1433 111 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 29 + 1434 111 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 30 + 1435 111 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 31 + 1436 111 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 32 + 1437 111 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 33 + 1438 111 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 34 + 1439 111 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 35 + 1440 111 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 36 + 1441 111 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 37 + 1442 111 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 38 + 1443 111 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 39 + 1444 112 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 40 + 1445 112 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 41 + 1446 112 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 42 + 1447 112 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 43 + 1448 112 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 44 + 1449 112 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 45 + 1450 112 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 46 + 1451 112 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 47 + 1452 112 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 48 + 1453 112 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 49 + 1454 112 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 50 + 1455 112 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 51 + 1456 112 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 52 + 1457 113 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 53 + 1458 113 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 54 + 1459 113 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 55 + 1460 113 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 56 + 1461 113 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 57 + 1462 113 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 58 + 1463 113 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 59 + 1464 113 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 60 + 1465 113 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 61 + 1466 113 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 62 + 1467 113 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 63 + 1468 113 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 64 + 1469 113 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 65 + 1470 114 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 66 + 1471 114 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 67 + 1472 114 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 68 + 1473 114 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 69 + 1474 114 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 70 + 1475 114 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 71 + 1476 114 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 72 + 1477 114 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 73 + 1478 114 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 74 + 1479 114 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 75 + 1480 114 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 76 + 1481 114 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 77 + 1482 114 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 78 + 1483 115 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 79 + 1484 115 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 80 + 1485 115 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 81 + 1486 115 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 82 + 1487 115 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 83 + 1488 115 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 84 + 1489 115 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 85 + 1490 115 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 86 + 1491 115 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 87 + 1492 115 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 88 + 1493 115 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 89 + 1494 115 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 90 + 1495 115 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 91 + 1496 116 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 92 + 1497 116 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 93 + 1498 116 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 94 + 1499 116 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 95 + 1500 116 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 96 + 1501 116 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 97 + 1502 116 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 98 + 1503 116 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 99 + 1504 116 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 100 + 1505 116 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 101 + 1506 116 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 102 + 1507 116 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 103 + 1508 116 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 104 + 1509 117 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 105 + 1510 117 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 106 + 1511 117 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 107 + 1512 117 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 108 + 1513 117 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 109 + 1514 117 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 110 + 1515 117 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 111 + 1516 117 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 112 + 1517 117 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 113 + 1518 117 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 114 + 1519 117 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 115 + 1520 117 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 116 + 1521 117 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 117 + 1522 118 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 118 + 1523 118 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 119 + 1524 118 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 120 + 1525 118 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 121 + 1526 118 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 122 + 1527 118 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 123 + 1528 118 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 124 + 1529 118 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 125 + 1530 118 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 126 + 1531 118 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 127 + 1532 118 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 128 + 1533 118 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 129 + 1534 118 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 130 + 1535 119 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 131 + 1536 119 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 132 + 1537 119 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 133 + 1538 119 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 134 + 1539 119 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 135 + 1540 119 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 136 + 1541 119 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 137 + 1542 119 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 138 + 1543 119 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 139 + 1544 119 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 140 + 1545 119 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 141 + 1546 119 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 142 + 1547 119 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 143 + 1548 120 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 144 + 1549 120 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 145 + 1550 120 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 146 + 1551 120 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 147 + 1552 120 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 148 + 1553 120 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 149 + 1554 120 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 150 + 1555 120 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 151 + 1556 120 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 152 + 1557 120 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 153 + 1558 120 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 154 + 1559 120 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 155 + 1560 120 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 156 + 1561 121 1 Al 1 3 0 0 1 F s 5.960 0 2 0 1 + 1562 121 1 Al 2 3 0 0 2 F s 4.527 0 2 0 2 + 1563 121 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 3 + 1564 121 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 4 + 1565 121 1 Al 5 3 1 1 1 F px 6.924 0 2 0 5 + 1566 121 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 6 + 1567 121 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 7 + 1568 121 1 Al 8 3 1 1 2 F px 5.130 0 2 0 8 + 1569 121 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 9 + 1570 121 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 10 + 1571 121 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 11 + 1572 121 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 12 + 1573 121 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 13 + 1574 122 1 Al 1 3 0 0 1 F s 5.960 0 2 0 14 + 1575 122 1 Al 2 3 0 0 2 F s 4.527 0 2 0 15 + 1576 122 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 16 + 1577 122 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 17 + 1578 122 1 Al 5 3 1 1 1 F px 6.924 0 2 0 18 + 1579 122 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 19 + 1580 122 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 20 + 1581 122 1 Al 8 3 1 1 2 F px 5.130 0 2 0 21 + 1582 122 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 22 + 1583 122 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 23 + 1584 122 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 24 + 1585 122 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 25 + 1586 122 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 26 + 1587 123 1 Al 1 3 0 0 1 F s 5.960 0 2 0 27 + 1588 123 1 Al 2 3 0 0 2 F s 4.527 0 2 0 28 + 1589 123 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 29 + 1590 123 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 30 + 1591 123 1 Al 5 3 1 1 1 F px 6.924 0 2 0 31 + 1592 123 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 32 + 1593 123 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 33 + 1594 123 1 Al 8 3 1 1 2 F px 5.130 0 2 0 34 + 1595 123 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 35 + 1596 123 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 36 + 1597 123 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 37 + 1598 123 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 38 + 1599 123 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 39 + 1600 124 1 Al 1 3 0 0 1 F s 5.960 0 2 0 40 + 1601 124 1 Al 2 3 0 0 2 F s 4.527 0 2 0 41 + 1602 124 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 42 + 1603 124 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 43 + 1604 124 1 Al 5 3 1 1 1 F px 6.924 0 2 0 44 + 1605 124 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 45 + 1606 124 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 46 + 1607 124 1 Al 8 3 1 1 2 F px 5.130 0 2 0 47 + 1608 124 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 48 + 1609 124 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 49 + 1610 124 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 50 + 1611 124 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 51 + 1612 124 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 52 + 1613 125 1 Al 1 3 0 0 1 F s 5.960 0 2 0 53 + 1614 125 1 Al 2 3 0 0 2 F s 4.527 0 2 0 54 + 1615 125 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 55 + 1616 125 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 56 + 1617 125 1 Al 5 3 1 1 1 F px 6.924 0 2 0 57 + 1618 125 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 58 + 1619 125 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 59 + 1620 125 1 Al 8 3 1 1 2 F px 5.130 0 2 0 60 + 1621 125 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 61 + 1622 125 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 62 + 1623 125 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 63 + 1624 125 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 64 + 1625 125 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 65 + 1626 126 1 Al 1 3 0 0 1 F s 5.960 0 2 0 66 + 1627 126 1 Al 2 3 0 0 2 F s 4.527 0 2 0 67 + 1628 126 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 68 + 1629 126 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 69 + 1630 126 1 Al 5 3 1 1 1 F px 6.924 0 2 0 70 + 1631 126 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 71 + 1632 126 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 72 + 1633 126 1 Al 8 3 1 1 2 F px 5.130 0 2 0 73 + 1634 126 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 74 + 1635 126 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 75 + 1636 126 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 76 + 1637 126 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 77 + 1638 126 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 78 + 1639 127 1 Al 1 3 0 0 1 F s 5.960 0 2 0 79 + 1640 127 1 Al 2 3 0 0 2 F s 4.527 0 2 0 80 + 1641 127 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 81 + 1642 127 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 82 + 1643 127 1 Al 5 3 1 1 1 F px 6.924 0 2 0 83 + 1644 127 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 84 + 1645 127 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 85 + 1646 127 1 Al 8 3 1 1 2 F px 5.130 0 2 0 86 + 1647 127 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 87 + 1648 127 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 88 + 1649 127 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 89 + 1650 127 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 90 + 1651 127 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 91 + 1652 128 1 Al 1 3 0 0 1 F s 5.960 0 2 0 92 + 1653 128 1 Al 2 3 0 0 2 F s 4.527 0 2 0 93 + 1654 128 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 94 + 1655 128 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 95 + 1656 128 1 Al 5 3 1 1 1 F px 6.924 0 2 0 96 + 1657 128 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 97 + 1658 128 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 98 + 1659 128 1 Al 8 3 1 1 2 F px 5.130 0 2 0 99 + 1660 128 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 100 + 1661 128 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 101 + 1662 128 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 102 + 1663 128 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 103 + 1664 128 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 104 + 1665 129 1 Al 1 3 0 0 1 F s 5.960 0 2 0 105 + 1666 129 1 Al 2 3 0 0 2 F s 4.527 0 2 0 106 + 1667 129 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 107 + 1668 129 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 108 + 1669 129 1 Al 5 3 1 1 1 F px 6.924 0 2 0 109 + 1670 129 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 110 + 1671 129 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 111 + 1672 129 1 Al 8 3 1 1 2 F px 5.130 0 2 0 112 + 1673 129 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 113 + 1674 129 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 114 + 1675 129 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 115 + 1676 129 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 116 + 1677 129 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 117 + 1678 130 1 Al 1 3 0 0 1 F s 5.960 0 2 0 118 + 1679 130 1 Al 2 3 0 0 2 F s 4.527 0 2 0 119 + 1680 130 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 120 + 1681 130 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 121 + 1682 130 1 Al 5 3 1 1 1 F px 6.924 0 2 0 122 + 1683 130 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 123 + 1684 130 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 124 + 1685 130 1 Al 8 3 1 1 2 F px 5.130 0 2 0 125 + 1686 130 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 126 + 1687 130 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 127 + 1688 130 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 128 + 1689 130 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 129 + 1690 130 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 130 + 1691 131 1 Al 1 3 0 0 1 F s 5.960 0 2 0 131 + 1692 131 1 Al 2 3 0 0 2 F s 4.527 0 2 0 132 + 1693 131 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 133 + 1694 131 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 134 + 1695 131 1 Al 5 3 1 1 1 F px 6.924 0 2 0 135 + 1696 131 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 136 + 1697 131 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 137 + 1698 131 1 Al 8 3 1 1 2 F px 5.130 0 2 0 138 + 1699 131 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 139 + 1700 131 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 140 + 1701 131 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 141 + 1702 131 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 142 + 1703 131 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 143 + 1704 132 1 Al 1 3 0 0 1 F s 5.960 0 2 0 144 + 1705 132 1 Al 2 3 0 0 2 F s 4.527 0 2 0 145 + 1706 132 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 146 + 1707 132 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 147 + 1708 132 1 Al 5 3 1 1 1 F px 6.924 0 2 0 148 + 1709 132 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 149 + 1710 132 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 150 + 1711 132 1 Al 8 3 1 1 2 F px 5.130 0 2 0 151 + 1712 132 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 152 + 1713 132 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 153 + 1714 132 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 154 + 1715 132 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 155 + 1716 132 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 156 + 1717 133 1 Al 1 3 0 0 1 F s 5.960 1 2 0 1 + 1718 133 1 Al 2 3 0 0 2 F s 4.527 1 2 0 2 + 1719 133 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 3 + 1720 133 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 4 + 1721 133 1 Al 5 3 1 1 1 F px 6.924 1 2 0 5 + 1722 133 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 6 + 1723 133 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 7 + 1724 133 1 Al 8 3 1 1 2 F px 5.130 1 2 0 8 + 1725 133 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 9 + 1726 133 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 10 + 1727 133 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 11 + 1728 133 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 12 + 1729 133 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 13 + 1730 134 1 Al 1 3 0 0 1 F s 5.960 1 2 0 14 + 1731 134 1 Al 2 3 0 0 2 F s 4.527 1 2 0 15 + 1732 134 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 16 + 1733 134 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 17 + 1734 134 1 Al 5 3 1 1 1 F px 6.924 1 2 0 18 + 1735 134 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 19 + 1736 134 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 20 + 1737 134 1 Al 8 3 1 1 2 F px 5.130 1 2 0 21 + 1738 134 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 22 + 1739 134 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 23 + 1740 134 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 24 + 1741 134 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 25 + 1742 134 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 26 + 1743 135 1 Al 1 3 0 0 1 F s 5.960 1 2 0 27 + 1744 135 1 Al 2 3 0 0 2 F s 4.527 1 2 0 28 + 1745 135 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 29 + 1746 135 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 30 + 1747 135 1 Al 5 3 1 1 1 F px 6.924 1 2 0 31 + 1748 135 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 32 + 1749 135 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 33 + 1750 135 1 Al 8 3 1 1 2 F px 5.130 1 2 0 34 + 1751 135 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 35 + 1752 135 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 36 + 1753 135 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 37 + 1754 135 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 38 + 1755 135 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 39 + 1756 136 1 Al 1 3 0 0 1 F s 5.960 1 2 0 40 + 1757 136 1 Al 2 3 0 0 2 F s 4.527 1 2 0 41 + 1758 136 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 42 + 1759 136 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 43 + 1760 136 1 Al 5 3 1 1 1 F px 6.924 1 2 0 44 + 1761 136 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 45 + 1762 136 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 46 + 1763 136 1 Al 8 3 1 1 2 F px 5.130 1 2 0 47 + 1764 136 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 48 + 1765 136 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 49 + 1766 136 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 50 + 1767 136 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 51 + 1768 136 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 52 + 1769 137 1 Al 1 3 0 0 1 F s 5.960 1 2 0 53 + 1770 137 1 Al 2 3 0 0 2 F s 4.527 1 2 0 54 + 1771 137 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 55 + 1772 137 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 56 + 1773 137 1 Al 5 3 1 1 1 F px 6.924 1 2 0 57 + 1774 137 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 58 + 1775 137 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 59 + 1776 137 1 Al 8 3 1 1 2 F px 5.130 1 2 0 60 + 1777 137 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 61 + 1778 137 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 62 + 1779 137 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 63 + 1780 137 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 64 + 1781 137 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 65 + 1782 138 1 Al 1 3 0 0 1 F s 5.960 1 2 0 66 + 1783 138 1 Al 2 3 0 0 2 F s 4.527 1 2 0 67 + 1784 138 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 68 + 1785 138 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 69 + 1786 138 1 Al 5 3 1 1 1 F px 6.924 1 2 0 70 + 1787 138 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 71 + 1788 138 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 72 + 1789 138 1 Al 8 3 1 1 2 F px 5.130 1 2 0 73 + 1790 138 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 74 + 1791 138 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 75 + 1792 138 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 76 + 1793 138 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 77 + 1794 138 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 78 + 1795 139 1 Al 1 3 0 0 1 F s 5.960 1 2 0 79 + 1796 139 1 Al 2 3 0 0 2 F s 4.527 1 2 0 80 + 1797 139 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 81 + 1798 139 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 82 + 1799 139 1 Al 5 3 1 1 1 F px 6.924 1 2 0 83 + 1800 139 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 84 + 1801 139 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 85 + 1802 139 1 Al 8 3 1 1 2 F px 5.130 1 2 0 86 + 1803 139 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 87 + 1804 139 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 88 + 1805 139 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 89 + 1806 139 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 90 + 1807 139 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 91 + 1808 140 1 Al 1 3 0 0 1 F s 5.960 1 2 0 92 + 1809 140 1 Al 2 3 0 0 2 F s 4.527 1 2 0 93 + 1810 140 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 94 + 1811 140 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 95 + 1812 140 1 Al 5 3 1 1 1 F px 6.924 1 2 0 96 + 1813 140 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 97 + 1814 140 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 98 + 1815 140 1 Al 8 3 1 1 2 F px 5.130 1 2 0 99 + 1816 140 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 100 + 1817 140 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 101 + 1818 140 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 102 + 1819 140 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 103 + 1820 140 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 104 + 1821 141 1 Al 1 3 0 0 1 F s 5.960 1 2 0 105 + 1822 141 1 Al 2 3 0 0 2 F s 4.527 1 2 0 106 + 1823 141 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 107 + 1824 141 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 108 + 1825 141 1 Al 5 3 1 1 1 F px 6.924 1 2 0 109 + 1826 141 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 110 + 1827 141 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 111 + 1828 141 1 Al 8 3 1 1 2 F px 5.130 1 2 0 112 + 1829 141 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 113 + 1830 141 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 114 + 1831 141 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 115 + 1832 141 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 116 + 1833 141 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 117 + 1834 142 1 Al 1 3 0 0 1 F s 5.960 1 2 0 118 + 1835 142 1 Al 2 3 0 0 2 F s 4.527 1 2 0 119 + 1836 142 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 120 + 1837 142 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 121 + 1838 142 1 Al 5 3 1 1 1 F px 6.924 1 2 0 122 + 1839 142 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 123 + 1840 142 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 124 + 1841 142 1 Al 8 3 1 1 2 F px 5.130 1 2 0 125 + 1842 142 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 126 + 1843 142 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 127 + 1844 142 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 128 + 1845 142 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 129 + 1846 142 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 130 + 1847 143 1 Al 1 3 0 0 1 F s 5.960 1 2 0 131 + 1848 143 1 Al 2 3 0 0 2 F s 4.527 1 2 0 132 + 1849 143 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 133 + 1850 143 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 134 + 1851 143 1 Al 5 3 1 1 1 F px 6.924 1 2 0 135 + 1852 143 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 136 + 1853 143 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 137 + 1854 143 1 Al 8 3 1 1 2 F px 5.130 1 2 0 138 + 1855 143 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 139 + 1856 143 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 140 + 1857 143 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 141 + 1858 143 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 142 + 1859 143 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 143 + 1860 144 1 Al 1 3 0 0 1 F s 5.960 1 2 0 144 + 1861 144 1 Al 2 3 0 0 2 F s 4.527 1 2 0 145 + 1862 144 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 146 + 1863 144 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 147 + 1864 144 1 Al 5 3 1 1 1 F px 6.924 1 2 0 148 + 1865 144 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 149 + 1866 144 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 150 + 1867 144 1 Al 8 3 1 1 2 F px 5.130 1 2 0 151 + 1868 144 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 152 + 1869 144 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 153 + 1870 144 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 154 + 1871 144 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 155 + 1872 144 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 156 + 1873 145 1 Al 1 3 0 0 1 F s 5.960 2 2 0 1 + 1874 145 1 Al 2 3 0 0 2 F s 4.527 2 2 0 2 + 1875 145 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 3 + 1876 145 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 4 + 1877 145 1 Al 5 3 1 1 1 F px 6.924 2 2 0 5 + 1878 145 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 6 + 1879 145 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 7 + 1880 145 1 Al 8 3 1 1 2 F px 5.130 2 2 0 8 + 1881 145 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 9 + 1882 145 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 10 + 1883 145 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 11 + 1884 145 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 12 + 1885 145 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 13 + 1886 146 1 Al 1 3 0 0 1 F s 5.960 2 2 0 14 + 1887 146 1 Al 2 3 0 0 2 F s 4.527 2 2 0 15 + 1888 146 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 16 + 1889 146 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 17 + 1890 146 1 Al 5 3 1 1 1 F px 6.924 2 2 0 18 + 1891 146 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 19 + 1892 146 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 20 + 1893 146 1 Al 8 3 1 1 2 F px 5.130 2 2 0 21 + 1894 146 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 22 + 1895 146 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 23 + 1896 146 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 24 + 1897 146 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 25 + 1898 146 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 26 + 1899 147 1 Al 1 3 0 0 1 F s 5.960 2 2 0 27 + 1900 147 1 Al 2 3 0 0 2 F s 4.527 2 2 0 28 + 1901 147 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 29 + 1902 147 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 30 + 1903 147 1 Al 5 3 1 1 1 F px 6.924 2 2 0 31 + 1904 147 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 32 + 1905 147 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 33 + 1906 147 1 Al 8 3 1 1 2 F px 5.130 2 2 0 34 + 1907 147 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 35 + 1908 147 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 36 + 1909 147 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 37 + 1910 147 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 38 + 1911 147 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 39 + 1912 148 1 Al 1 3 0 0 1 F s 5.960 2 2 0 40 + 1913 148 1 Al 2 3 0 0 2 F s 4.527 2 2 0 41 + 1914 148 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 42 + 1915 148 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 43 + 1916 148 1 Al 5 3 1 1 1 F px 6.924 2 2 0 44 + 1917 148 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 45 + 1918 148 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 46 + 1919 148 1 Al 8 3 1 1 2 F px 5.130 2 2 0 47 + 1920 148 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 48 + 1921 148 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 49 + 1922 148 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 50 + 1923 148 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 51 + 1924 148 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 52 + 1925 149 1 Al 1 3 0 0 1 F s 5.960 2 2 0 53 + 1926 149 1 Al 2 3 0 0 2 F s 4.527 2 2 0 54 + 1927 149 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 55 + 1928 149 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 56 + 1929 149 1 Al 5 3 1 1 1 F px 6.924 2 2 0 57 + 1930 149 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 58 + 1931 149 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 59 + 1932 149 1 Al 8 3 1 1 2 F px 5.130 2 2 0 60 + 1933 149 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 61 + 1934 149 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 62 + 1935 149 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 63 + 1936 149 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 64 + 1937 149 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 65 + 1938 150 1 Al 1 3 0 0 1 F s 5.960 2 2 0 66 + 1939 150 1 Al 2 3 0 0 2 F s 4.527 2 2 0 67 + 1940 150 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 68 + 1941 150 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 69 + 1942 150 1 Al 5 3 1 1 1 F px 6.924 2 2 0 70 + 1943 150 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 71 + 1944 150 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 72 + 1945 150 1 Al 8 3 1 1 2 F px 5.130 2 2 0 73 + 1946 150 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 74 + 1947 150 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 75 + 1948 150 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 76 + 1949 150 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 77 + 1950 150 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 78 + 1951 151 1 Al 1 3 0 0 1 F s 5.960 2 2 0 79 + 1952 151 1 Al 2 3 0 0 2 F s 4.527 2 2 0 80 + 1953 151 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 81 + 1954 151 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 82 + 1955 151 1 Al 5 3 1 1 1 F px 6.924 2 2 0 83 + 1956 151 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 84 + 1957 151 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 85 + 1958 151 1 Al 8 3 1 1 2 F px 5.130 2 2 0 86 + 1959 151 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 87 + 1960 151 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 88 + 1961 151 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 89 + 1962 151 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 90 + 1963 151 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 91 + 1964 152 1 Al 1 3 0 0 1 F s 5.960 2 2 0 92 + 1965 152 1 Al 2 3 0 0 2 F s 4.527 2 2 0 93 + 1966 152 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 94 + 1967 152 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 95 + 1968 152 1 Al 5 3 1 1 1 F px 6.924 2 2 0 96 + 1969 152 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 97 + 1970 152 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 98 + 1971 152 1 Al 8 3 1 1 2 F px 5.130 2 2 0 99 + 1972 152 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 100 + 1973 152 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 101 + 1974 152 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 102 + 1975 152 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 103 + 1976 152 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 104 + 1977 153 1 Al 1 3 0 0 1 F s 5.960 2 2 0 105 + 1978 153 1 Al 2 3 0 0 2 F s 4.527 2 2 0 106 + 1979 153 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 107 + 1980 153 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 108 + 1981 153 1 Al 5 3 1 1 1 F px 6.924 2 2 0 109 + 1982 153 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 110 + 1983 153 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 111 + 1984 153 1 Al 8 3 1 1 2 F px 5.130 2 2 0 112 + 1985 153 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 113 + 1986 153 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 114 + 1987 153 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 115 + 1988 153 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 116 + 1989 153 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 117 + 1990 154 1 Al 1 3 0 0 1 F s 5.960 2 2 0 118 + 1991 154 1 Al 2 3 0 0 2 F s 4.527 2 2 0 119 + 1992 154 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 120 + 1993 154 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 121 + 1994 154 1 Al 5 3 1 1 1 F px 6.924 2 2 0 122 + 1995 154 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 123 + 1996 154 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 124 + 1997 154 1 Al 8 3 1 1 2 F px 5.130 2 2 0 125 + 1998 154 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 126 + 1999 154 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 127 + 2000 154 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 128 + 2001 154 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 129 + 2002 154 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 130 + 2003 155 1 Al 1 3 0 0 1 F s 5.960 2 2 0 131 + 2004 155 1 Al 2 3 0 0 2 F s 4.527 2 2 0 132 + 2005 155 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 133 + 2006 155 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 134 + 2007 155 1 Al 5 3 1 1 1 F px 6.924 2 2 0 135 + 2008 155 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 136 + 2009 155 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 137 + 2010 155 1 Al 8 3 1 1 2 F px 5.130 2 2 0 138 + 2011 155 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 139 + 2012 155 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 140 + 2013 155 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 141 + 2014 155 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 142 + 2015 155 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 143 + 2016 156 1 Al 1 3 0 0 1 F s 5.960 2 2 0 144 + 2017 156 1 Al 2 3 0 0 2 F s 4.527 2 2 0 145 + 2018 156 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 146 + 2019 156 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 147 + 2020 156 1 Al 5 3 1 1 1 F px 6.924 2 2 0 148 + 2021 156 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 149 + 2022 156 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 150 + 2023 156 1 Al 8 3 1 1 2 F px 5.130 2 2 0 151 + 2024 156 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 152 + 2025 156 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 153 + 2026 156 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 154 + 2027 156 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 155 + 2028 156 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 156 + 2029 157 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 1 + 2030 157 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 2 + 2031 157 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 3 + 2032 157 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 4 + 2033 157 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 5 + 2034 157 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 6 + 2035 157 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 7 + 2036 157 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 8 + 2037 157 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 9 + 2038 157 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 10 + 2039 157 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 11 + 2040 157 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 12 + 2041 157 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 13 + 2042 158 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 14 + 2043 158 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 15 + 2044 158 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 16 + 2045 158 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 17 + 2046 158 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 18 + 2047 158 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 19 + 2048 158 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 20 + 2049 158 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 21 + 2050 158 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 22 + 2051 158 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 23 + 2052 158 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 24 + 2053 158 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 25 + 2054 158 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 26 + 2055 159 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 27 + 2056 159 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 28 + 2057 159 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 29 + 2058 159 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 30 + 2059 159 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 31 + 2060 159 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 32 + 2061 159 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 33 + 2062 159 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 34 + 2063 159 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 35 + 2064 159 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 36 + 2065 159 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 37 + 2066 159 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 38 + 2067 159 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 39 + 2068 160 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 40 + 2069 160 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 41 + 2070 160 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 42 + 2071 160 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 43 + 2072 160 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 44 + 2073 160 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 45 + 2074 160 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 46 + 2075 160 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 47 + 2076 160 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 48 + 2077 160 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 49 + 2078 160 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 50 + 2079 160 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 51 + 2080 160 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 52 + 2081 161 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 53 + 2082 161 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 54 + 2083 161 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 55 + 2084 161 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 56 + 2085 161 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 57 + 2086 161 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 58 + 2087 161 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 59 + 2088 161 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 60 + 2089 161 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 61 + 2090 161 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 62 + 2091 161 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 63 + 2092 161 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 64 + 2093 161 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 65 + 2094 162 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 66 + 2095 162 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 67 + 2096 162 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 68 + 2097 162 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 69 + 2098 162 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 70 + 2099 162 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 71 + 2100 162 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 72 + 2101 162 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 73 + 2102 162 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 74 + 2103 162 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 75 + 2104 162 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 76 + 2105 162 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 77 + 2106 162 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 78 + 2107 163 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 79 + 2108 163 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 80 + 2109 163 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 81 + 2110 163 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 82 + 2111 163 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 83 + 2112 163 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 84 + 2113 163 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 85 + 2114 163 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 86 + 2115 163 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 87 + 2116 163 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 88 + 2117 163 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 89 + 2118 163 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 90 + 2119 163 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 91 + 2120 164 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 92 + 2121 164 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 93 + 2122 164 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 94 + 2123 164 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 95 + 2124 164 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 96 + 2125 164 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 97 + 2126 164 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 98 + 2127 164 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 99 + 2128 164 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 100 + 2129 164 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 101 + 2130 164 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 102 + 2131 164 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 103 + 2132 164 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 104 + 2133 165 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 105 + 2134 165 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 106 + 2135 165 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 107 + 2136 165 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 108 + 2137 165 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 109 + 2138 165 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 110 + 2139 165 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 111 + 2140 165 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 112 + 2141 165 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 113 + 2142 165 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 114 + 2143 165 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 115 + 2144 165 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 116 + 2145 165 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 117 + 2146 166 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 118 + 2147 166 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 119 + 2148 166 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 120 + 2149 166 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 121 + 2150 166 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 122 + 2151 166 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 123 + 2152 166 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 124 + 2153 166 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 125 + 2154 166 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 126 + 2155 166 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 127 + 2156 166 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 128 + 2157 166 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 129 + 2158 166 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 130 + 2159 167 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 131 + 2160 167 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 132 + 2161 167 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 133 + 2162 167 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 134 + 2163 167 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 135 + 2164 167 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 136 + 2165 167 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 137 + 2166 167 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 138 + 2167 167 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 139 + 2168 167 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 140 + 2169 167 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 141 + 2170 167 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 142 + 2171 167 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 143 + 2172 168 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 144 + 2173 168 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 145 + 2174 168 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 146 + 2175 168 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 147 + 2176 168 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 148 + 2177 168 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 149 + 2178 168 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 150 + 2179 168 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 151 + 2180 168 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 152 + 2181 168 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 153 + 2182 168 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 154 + 2183 168 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 155 + 2184 168 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 156 + 2185 169 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 1 + 2186 169 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 2 + 2187 169 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 3 + 2188 169 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 4 + 2189 169 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 5 + 2190 169 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 6 + 2191 169 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 7 + 2192 169 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 8 + 2193 169 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 9 + 2194 169 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 10 + 2195 169 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 11 + 2196 169 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 12 + 2197 169 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 13 + 2198 170 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 14 + 2199 170 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 15 + 2200 170 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 16 + 2201 170 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 17 + 2202 170 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 18 + 2203 170 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 19 + 2204 170 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 20 + 2205 170 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 21 + 2206 170 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 22 + 2207 170 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 23 + 2208 170 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 24 + 2209 170 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 25 + 2210 170 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 26 + 2211 171 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 27 + 2212 171 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 28 + 2213 171 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 29 + 2214 171 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 30 + 2215 171 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 31 + 2216 171 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 32 + 2217 171 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 33 + 2218 171 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 34 + 2219 171 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 35 + 2220 171 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 36 + 2221 171 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 37 + 2222 171 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 38 + 2223 171 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 39 + 2224 172 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 40 + 2225 172 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 41 + 2226 172 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 42 + 2227 172 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 43 + 2228 172 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 44 + 2229 172 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 45 + 2230 172 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 46 + 2231 172 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 47 + 2232 172 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 48 + 2233 172 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 49 + 2234 172 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 50 + 2235 172 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 51 + 2236 172 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 52 + 2237 173 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 53 + 2238 173 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 54 + 2239 173 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 55 + 2240 173 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 56 + 2241 173 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 57 + 2242 173 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 58 + 2243 173 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 59 + 2244 173 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 60 + 2245 173 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 61 + 2246 173 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 62 + 2247 173 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 63 + 2248 173 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 64 + 2249 173 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 65 + 2250 174 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 66 + 2251 174 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 67 + 2252 174 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 68 + 2253 174 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 69 + 2254 174 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 70 + 2255 174 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 71 + 2256 174 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 72 + 2257 174 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 73 + 2258 174 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 74 + 2259 174 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 75 + 2260 174 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 76 + 2261 174 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 77 + 2262 174 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 78 + 2263 175 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 79 + 2264 175 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 80 + 2265 175 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 81 + 2266 175 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 82 + 2267 175 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 83 + 2268 175 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 84 + 2269 175 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 85 + 2270 175 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 86 + 2271 175 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 87 + 2272 175 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 88 + 2273 175 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 89 + 2274 175 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 90 + 2275 175 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 91 + 2276 176 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 92 + 2277 176 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 93 + 2278 176 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 94 + 2279 176 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 95 + 2280 176 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 96 + 2281 176 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 97 + 2282 176 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 98 + 2283 176 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 99 + 2284 176 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 100 + 2285 176 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 101 + 2286 176 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 102 + 2287 176 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 103 + 2288 176 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 104 + 2289 177 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 105 + 2290 177 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 106 + 2291 177 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 107 + 2292 177 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 108 + 2293 177 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 109 + 2294 177 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 110 + 2295 177 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 111 + 2296 177 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 112 + 2297 177 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 113 + 2298 177 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 114 + 2299 177 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 115 + 2300 177 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 116 + 2301 177 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 117 + 2302 178 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 118 + 2303 178 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 119 + 2304 178 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 120 + 2305 178 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 121 + 2306 178 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 122 + 2307 178 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 123 + 2308 178 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 124 + 2309 178 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 125 + 2310 178 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 126 + 2311 178 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 127 + 2312 178 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 128 + 2313 178 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 129 + 2314 178 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 130 + 2315 179 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 131 + 2316 179 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 132 + 2317 179 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 133 + 2318 179 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 134 + 2319 179 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 135 + 2320 179 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 136 + 2321 179 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 137 + 2322 179 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 138 + 2323 179 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 139 + 2324 179 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 140 + 2325 179 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 141 + 2326 179 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 142 + 2327 179 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 143 + 2328 180 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 144 + 2329 180 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 145 + 2330 180 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 146 + 2331 180 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 147 + 2332 180 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 148 + 2333 180 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 149 + 2334 180 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 150 + 2335 180 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 151 + 2336 180 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 152 + 2337 180 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 153 + 2338 180 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 154 + 2339 180 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 155 + 2340 180 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 156 + 2341 181 1 Al 1 3 0 0 1 F s 5.960 0 3 0 1 + 2342 181 1 Al 2 3 0 0 2 F s 4.527 0 3 0 2 + 2343 181 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 3 + 2344 181 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 4 + 2345 181 1 Al 5 3 1 1 1 F px 6.924 0 3 0 5 + 2346 181 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 6 + 2347 181 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 7 + 2348 181 1 Al 8 3 1 1 2 F px 5.130 0 3 0 8 + 2349 181 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 9 + 2350 181 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 10 + 2351 181 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 11 + 2352 181 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 12 + 2353 181 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 13 + 2354 182 1 Al 1 3 0 0 1 F s 5.960 0 3 0 14 + 2355 182 1 Al 2 3 0 0 2 F s 4.527 0 3 0 15 + 2356 182 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 16 + 2357 182 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 17 + 2358 182 1 Al 5 3 1 1 1 F px 6.924 0 3 0 18 + 2359 182 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 19 + 2360 182 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 20 + 2361 182 1 Al 8 3 1 1 2 F px 5.130 0 3 0 21 + 2362 182 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 22 + 2363 182 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 23 + 2364 182 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 24 + 2365 182 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 25 + 2366 182 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 26 + 2367 183 1 Al 1 3 0 0 1 F s 5.960 0 3 0 27 + 2368 183 1 Al 2 3 0 0 2 F s 4.527 0 3 0 28 + 2369 183 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 29 + 2370 183 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 30 + 2371 183 1 Al 5 3 1 1 1 F px 6.924 0 3 0 31 + 2372 183 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 32 + 2373 183 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 33 + 2374 183 1 Al 8 3 1 1 2 F px 5.130 0 3 0 34 + 2375 183 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 35 + 2376 183 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 36 + 2377 183 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 37 + 2378 183 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 38 + 2379 183 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 39 + 2380 184 1 Al 1 3 0 0 1 F s 5.960 0 3 0 40 + 2381 184 1 Al 2 3 0 0 2 F s 4.527 0 3 0 41 + 2382 184 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 42 + 2383 184 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 43 + 2384 184 1 Al 5 3 1 1 1 F px 6.924 0 3 0 44 + 2385 184 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 45 + 2386 184 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 46 + 2387 184 1 Al 8 3 1 1 2 F px 5.130 0 3 0 47 + 2388 184 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 48 + 2389 184 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 49 + 2390 184 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 50 + 2391 184 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 51 + 2392 184 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 52 + 2393 185 1 Al 1 3 0 0 1 F s 5.960 0 3 0 53 + 2394 185 1 Al 2 3 0 0 2 F s 4.527 0 3 0 54 + 2395 185 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 55 + 2396 185 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 56 + 2397 185 1 Al 5 3 1 1 1 F px 6.924 0 3 0 57 + 2398 185 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 58 + 2399 185 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 59 + 2400 185 1 Al 8 3 1 1 2 F px 5.130 0 3 0 60 + 2401 185 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 61 + 2402 185 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 62 + 2403 185 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 63 + 2404 185 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 64 + 2405 185 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 65 + 2406 186 1 Al 1 3 0 0 1 F s 5.960 0 3 0 66 + 2407 186 1 Al 2 3 0 0 2 F s 4.527 0 3 0 67 + 2408 186 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 68 + 2409 186 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 69 + 2410 186 1 Al 5 3 1 1 1 F px 6.924 0 3 0 70 + 2411 186 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 71 + 2412 186 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 72 + 2413 186 1 Al 8 3 1 1 2 F px 5.130 0 3 0 73 + 2414 186 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 74 + 2415 186 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 75 + 2416 186 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 76 + 2417 186 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 77 + 2418 186 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 78 + 2419 187 1 Al 1 3 0 0 1 F s 5.960 0 3 0 79 + 2420 187 1 Al 2 3 0 0 2 F s 4.527 0 3 0 80 + 2421 187 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 81 + 2422 187 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 82 + 2423 187 1 Al 5 3 1 1 1 F px 6.924 0 3 0 83 + 2424 187 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 84 + 2425 187 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 85 + 2426 187 1 Al 8 3 1 1 2 F px 5.130 0 3 0 86 + 2427 187 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 87 + 2428 187 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 88 + 2429 187 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 89 + 2430 187 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 90 + 2431 187 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 91 + 2432 188 1 Al 1 3 0 0 1 F s 5.960 0 3 0 92 + 2433 188 1 Al 2 3 0 0 2 F s 4.527 0 3 0 93 + 2434 188 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 94 + 2435 188 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 95 + 2436 188 1 Al 5 3 1 1 1 F px 6.924 0 3 0 96 + 2437 188 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 97 + 2438 188 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 98 + 2439 188 1 Al 8 3 1 1 2 F px 5.130 0 3 0 99 + 2440 188 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 100 + 2441 188 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 101 + 2442 188 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 102 + 2443 188 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 103 + 2444 188 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 104 + 2445 189 1 Al 1 3 0 0 1 F s 5.960 0 3 0 105 + 2446 189 1 Al 2 3 0 0 2 F s 4.527 0 3 0 106 + 2447 189 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 107 + 2448 189 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 108 + 2449 189 1 Al 5 3 1 1 1 F px 6.924 0 3 0 109 + 2450 189 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 110 + 2451 189 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 111 + 2452 189 1 Al 8 3 1 1 2 F px 5.130 0 3 0 112 + 2453 189 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 113 + 2454 189 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 114 + 2455 189 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 115 + 2456 189 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 116 + 2457 189 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 117 + 2458 190 1 Al 1 3 0 0 1 F s 5.960 0 3 0 118 + 2459 190 1 Al 2 3 0 0 2 F s 4.527 0 3 0 119 + 2460 190 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 120 + 2461 190 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 121 + 2462 190 1 Al 5 3 1 1 1 F px 6.924 0 3 0 122 + 2463 190 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 123 + 2464 190 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 124 + 2465 190 1 Al 8 3 1 1 2 F px 5.130 0 3 0 125 + 2466 190 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 126 + 2467 190 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 127 + 2468 190 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 128 + 2469 190 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 129 + 2470 190 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 130 + 2471 191 1 Al 1 3 0 0 1 F s 5.960 0 3 0 131 + 2472 191 1 Al 2 3 0 0 2 F s 4.527 0 3 0 132 + 2473 191 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 133 + 2474 191 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 134 + 2475 191 1 Al 5 3 1 1 1 F px 6.924 0 3 0 135 + 2476 191 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 136 + 2477 191 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 137 + 2478 191 1 Al 8 3 1 1 2 F px 5.130 0 3 0 138 + 2479 191 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 139 + 2480 191 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 140 + 2481 191 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 141 + 2482 191 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 142 + 2483 191 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 143 + 2484 192 1 Al 1 3 0 0 1 F s 5.960 0 3 0 144 + 2485 192 1 Al 2 3 0 0 2 F s 4.527 0 3 0 145 + 2486 192 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 146 + 2487 192 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 147 + 2488 192 1 Al 5 3 1 1 1 F px 6.924 0 3 0 148 + 2489 192 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 149 + 2490 192 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 150 + 2491 192 1 Al 8 3 1 1 2 F px 5.130 0 3 0 151 + 2492 192 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 152 + 2493 192 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 153 + 2494 192 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 154 + 2495 192 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 155 + 2496 192 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 156 + 2497 193 1 Al 1 3 0 0 1 F s 5.960 1 3 0 1 + 2498 193 1 Al 2 3 0 0 2 F s 4.527 1 3 0 2 + 2499 193 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 3 + 2500 193 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 4 + 2501 193 1 Al 5 3 1 1 1 F px 6.924 1 3 0 5 + 2502 193 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 6 + 2503 193 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 7 + 2504 193 1 Al 8 3 1 1 2 F px 5.130 1 3 0 8 + 2505 193 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 9 + 2506 193 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 10 + 2507 193 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 11 + 2508 193 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 12 + 2509 193 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 13 + 2510 194 1 Al 1 3 0 0 1 F s 5.960 1 3 0 14 + 2511 194 1 Al 2 3 0 0 2 F s 4.527 1 3 0 15 + 2512 194 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 16 + 2513 194 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 17 + 2514 194 1 Al 5 3 1 1 1 F px 6.924 1 3 0 18 + 2515 194 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 19 + 2516 194 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 20 + 2517 194 1 Al 8 3 1 1 2 F px 5.130 1 3 0 21 + 2518 194 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 22 + 2519 194 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 23 + 2520 194 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 24 + 2521 194 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 25 + 2522 194 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 26 + 2523 195 1 Al 1 3 0 0 1 F s 5.960 1 3 0 27 + 2524 195 1 Al 2 3 0 0 2 F s 4.527 1 3 0 28 + 2525 195 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 29 + 2526 195 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 30 + 2527 195 1 Al 5 3 1 1 1 F px 6.924 1 3 0 31 + 2528 195 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 32 + 2529 195 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 33 + 2530 195 1 Al 8 3 1 1 2 F px 5.130 1 3 0 34 + 2531 195 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 35 + 2532 195 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 36 + 2533 195 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 37 + 2534 195 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 38 + 2535 195 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 39 + 2536 196 1 Al 1 3 0 0 1 F s 5.960 1 3 0 40 + 2537 196 1 Al 2 3 0 0 2 F s 4.527 1 3 0 41 + 2538 196 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 42 + 2539 196 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 43 + 2540 196 1 Al 5 3 1 1 1 F px 6.924 1 3 0 44 + 2541 196 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 45 + 2542 196 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 46 + 2543 196 1 Al 8 3 1 1 2 F px 5.130 1 3 0 47 + 2544 196 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 48 + 2545 196 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 49 + 2546 196 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 50 + 2547 196 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 51 + 2548 196 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 52 + 2549 197 1 Al 1 3 0 0 1 F s 5.960 1 3 0 53 + 2550 197 1 Al 2 3 0 0 2 F s 4.527 1 3 0 54 + 2551 197 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 55 + 2552 197 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 56 + 2553 197 1 Al 5 3 1 1 1 F px 6.924 1 3 0 57 + 2554 197 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 58 + 2555 197 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 59 + 2556 197 1 Al 8 3 1 1 2 F px 5.130 1 3 0 60 + 2557 197 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 61 + 2558 197 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 62 + 2559 197 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 63 + 2560 197 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 64 + 2561 197 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 65 + 2562 198 1 Al 1 3 0 0 1 F s 5.960 1 3 0 66 + 2563 198 1 Al 2 3 0 0 2 F s 4.527 1 3 0 67 + 2564 198 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 68 + 2565 198 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 69 + 2566 198 1 Al 5 3 1 1 1 F px 6.924 1 3 0 70 + 2567 198 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 71 + 2568 198 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 72 + 2569 198 1 Al 8 3 1 1 2 F px 5.130 1 3 0 73 + 2570 198 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 74 + 2571 198 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 75 + 2572 198 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 76 + 2573 198 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 77 + 2574 198 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 78 + 2575 199 1 Al 1 3 0 0 1 F s 5.960 1 3 0 79 + 2576 199 1 Al 2 3 0 0 2 F s 4.527 1 3 0 80 + 2577 199 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 81 + 2578 199 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 82 + 2579 199 1 Al 5 3 1 1 1 F px 6.924 1 3 0 83 + 2580 199 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 84 + 2581 199 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 85 + 2582 199 1 Al 8 3 1 1 2 F px 5.130 1 3 0 86 + 2583 199 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 87 + 2584 199 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 88 + 2585 199 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 89 + 2586 199 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 90 + 2587 199 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 91 + 2588 200 1 Al 1 3 0 0 1 F s 5.960 1 3 0 92 + 2589 200 1 Al 2 3 0 0 2 F s 4.527 1 3 0 93 + 2590 200 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 94 + 2591 200 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 95 + 2592 200 1 Al 5 3 1 1 1 F px 6.924 1 3 0 96 + 2593 200 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 97 + 2594 200 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 98 + 2595 200 1 Al 8 3 1 1 2 F px 5.130 1 3 0 99 + 2596 200 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 100 + 2597 200 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 101 + 2598 200 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 102 + 2599 200 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 103 + 2600 200 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 104 + 2601 201 1 Al 1 3 0 0 1 F s 5.960 1 3 0 105 + 2602 201 1 Al 2 3 0 0 2 F s 4.527 1 3 0 106 + 2603 201 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 107 + 2604 201 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 108 + 2605 201 1 Al 5 3 1 1 1 F px 6.924 1 3 0 109 + 2606 201 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 110 + 2607 201 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 111 + 2608 201 1 Al 8 3 1 1 2 F px 5.130 1 3 0 112 + 2609 201 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 113 + 2610 201 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 114 + 2611 201 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 115 + 2612 201 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 116 + 2613 201 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 117 + 2614 202 1 Al 1 3 0 0 1 F s 5.960 1 3 0 118 + 2615 202 1 Al 2 3 0 0 2 F s 4.527 1 3 0 119 + 2616 202 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 120 + 2617 202 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 121 + 2618 202 1 Al 5 3 1 1 1 F px 6.924 1 3 0 122 + 2619 202 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 123 + 2620 202 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 124 + 2621 202 1 Al 8 3 1 1 2 F px 5.130 1 3 0 125 + 2622 202 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 126 + 2623 202 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 127 + 2624 202 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 128 + 2625 202 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 129 + 2626 202 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 130 + 2627 203 1 Al 1 3 0 0 1 F s 5.960 1 3 0 131 + 2628 203 1 Al 2 3 0 0 2 F s 4.527 1 3 0 132 + 2629 203 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 133 + 2630 203 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 134 + 2631 203 1 Al 5 3 1 1 1 F px 6.924 1 3 0 135 + 2632 203 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 136 + 2633 203 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 137 + 2634 203 1 Al 8 3 1 1 2 F px 5.130 1 3 0 138 + 2635 203 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 139 + 2636 203 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 140 + 2637 203 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 141 + 2638 203 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 142 + 2639 203 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 143 + 2640 204 1 Al 1 3 0 0 1 F s 5.960 1 3 0 144 + 2641 204 1 Al 2 3 0 0 2 F s 4.527 1 3 0 145 + 2642 204 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 146 + 2643 204 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 147 + 2644 204 1 Al 5 3 1 1 1 F px 6.924 1 3 0 148 + 2645 204 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 149 + 2646 204 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 150 + 2647 204 1 Al 8 3 1 1 2 F px 5.130 1 3 0 151 + 2648 204 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 152 + 2649 204 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 153 + 2650 204 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 154 + 2651 204 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 155 + 2652 204 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 156 + 2653 205 1 Al 1 3 0 0 1 F s 5.960 2 3 0 1 + 2654 205 1 Al 2 3 0 0 2 F s 4.527 2 3 0 2 + 2655 205 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 3 + 2656 205 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 4 + 2657 205 1 Al 5 3 1 1 1 F px 6.924 2 3 0 5 + 2658 205 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 6 + 2659 205 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 7 + 2660 205 1 Al 8 3 1 1 2 F px 5.130 2 3 0 8 + 2661 205 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 9 + 2662 205 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 10 + 2663 205 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 11 + 2664 205 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 12 + 2665 205 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 13 + 2666 206 1 Al 1 3 0 0 1 F s 5.960 2 3 0 14 + 2667 206 1 Al 2 3 0 0 2 F s 4.527 2 3 0 15 + 2668 206 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 16 + 2669 206 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 17 + 2670 206 1 Al 5 3 1 1 1 F px 6.924 2 3 0 18 + 2671 206 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 19 + 2672 206 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 20 + 2673 206 1 Al 8 3 1 1 2 F px 5.130 2 3 0 21 + 2674 206 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 22 + 2675 206 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 23 + 2676 206 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 24 + 2677 206 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 25 + 2678 206 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 26 + 2679 207 1 Al 1 3 0 0 1 F s 5.960 2 3 0 27 + 2680 207 1 Al 2 3 0 0 2 F s 4.527 2 3 0 28 + 2681 207 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 29 + 2682 207 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 30 + 2683 207 1 Al 5 3 1 1 1 F px 6.924 2 3 0 31 + 2684 207 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 32 + 2685 207 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 33 + 2686 207 1 Al 8 3 1 1 2 F px 5.130 2 3 0 34 + 2687 207 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 35 + 2688 207 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 36 + 2689 207 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 37 + 2690 207 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 38 + 2691 207 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 39 + 2692 208 1 Al 1 3 0 0 1 F s 5.960 2 3 0 40 + 2693 208 1 Al 2 3 0 0 2 F s 4.527 2 3 0 41 + 2694 208 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 42 + 2695 208 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 43 + 2696 208 1 Al 5 3 1 1 1 F px 6.924 2 3 0 44 + 2697 208 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 45 + 2698 208 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 46 + 2699 208 1 Al 8 3 1 1 2 F px 5.130 2 3 0 47 + 2700 208 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 48 + 2701 208 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 49 + 2702 208 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 50 + 2703 208 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 51 + 2704 208 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 52 + 2705 209 1 Al 1 3 0 0 1 F s 5.960 2 3 0 53 + 2706 209 1 Al 2 3 0 0 2 F s 4.527 2 3 0 54 + 2707 209 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 55 + 2708 209 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 56 + 2709 209 1 Al 5 3 1 1 1 F px 6.924 2 3 0 57 + 2710 209 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 58 + 2711 209 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 59 + 2712 209 1 Al 8 3 1 1 2 F px 5.130 2 3 0 60 + 2713 209 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 61 + 2714 209 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 62 + 2715 209 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 63 + 2716 209 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 64 + 2717 209 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 65 + 2718 210 1 Al 1 3 0 0 1 F s 5.960 2 3 0 66 + 2719 210 1 Al 2 3 0 0 2 F s 4.527 2 3 0 67 + 2720 210 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 68 + 2721 210 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 69 + 2722 210 1 Al 5 3 1 1 1 F px 6.924 2 3 0 70 + 2723 210 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 71 + 2724 210 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 72 + 2725 210 1 Al 8 3 1 1 2 F px 5.130 2 3 0 73 + 2726 210 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 74 + 2727 210 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 75 + 2728 210 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 76 + 2729 210 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 77 + 2730 210 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 78 + 2731 211 1 Al 1 3 0 0 1 F s 5.960 2 3 0 79 + 2732 211 1 Al 2 3 0 0 2 F s 4.527 2 3 0 80 + 2733 211 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 81 + 2734 211 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 82 + 2735 211 1 Al 5 3 1 1 1 F px 6.924 2 3 0 83 + 2736 211 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 84 + 2737 211 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 85 + 2738 211 1 Al 8 3 1 1 2 F px 5.130 2 3 0 86 + 2739 211 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 87 + 2740 211 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 88 + 2741 211 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 89 + 2742 211 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 90 + 2743 211 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 91 + 2744 212 1 Al 1 3 0 0 1 F s 5.960 2 3 0 92 + 2745 212 1 Al 2 3 0 0 2 F s 4.527 2 3 0 93 + 2746 212 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 94 + 2747 212 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 95 + 2748 212 1 Al 5 3 1 1 1 F px 6.924 2 3 0 96 + 2749 212 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 97 + 2750 212 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 98 + 2751 212 1 Al 8 3 1 1 2 F px 5.130 2 3 0 99 + 2752 212 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 100 + 2753 212 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 101 + 2754 212 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 102 + 2755 212 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 103 + 2756 212 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 104 + 2757 213 1 Al 1 3 0 0 1 F s 5.960 2 3 0 105 + 2758 213 1 Al 2 3 0 0 2 F s 4.527 2 3 0 106 + 2759 213 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 107 + 2760 213 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 108 + 2761 213 1 Al 5 3 1 1 1 F px 6.924 2 3 0 109 + 2762 213 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 110 + 2763 213 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 111 + 2764 213 1 Al 8 3 1 1 2 F px 5.130 2 3 0 112 + 2765 213 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 113 + 2766 213 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 114 + 2767 213 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 115 + 2768 213 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 116 + 2769 213 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 117 + 2770 214 1 Al 1 3 0 0 1 F s 5.960 2 3 0 118 + 2771 214 1 Al 2 3 0 0 2 F s 4.527 2 3 0 119 + 2772 214 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 120 + 2773 214 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 121 + 2774 214 1 Al 5 3 1 1 1 F px 6.924 2 3 0 122 + 2775 214 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 123 + 2776 214 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 124 + 2777 214 1 Al 8 3 1 1 2 F px 5.130 2 3 0 125 + 2778 214 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 126 + 2779 214 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 127 + 2780 214 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 128 + 2781 214 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 129 + 2782 214 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 130 + 2783 215 1 Al 1 3 0 0 1 F s 5.960 2 3 0 131 + 2784 215 1 Al 2 3 0 0 2 F s 4.527 2 3 0 132 + 2785 215 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 133 + 2786 215 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 134 + 2787 215 1 Al 5 3 1 1 1 F px 6.924 2 3 0 135 + 2788 215 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 136 + 2789 215 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 137 + 2790 215 1 Al 8 3 1 1 2 F px 5.130 2 3 0 138 + 2791 215 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 139 + 2792 215 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 140 + 2793 215 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 141 + 2794 215 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 142 + 2795 215 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 143 + 2796 216 1 Al 1 3 0 0 1 F s 5.960 2 3 0 144 + 2797 216 1 Al 2 3 0 0 2 F s 4.527 2 3 0 145 + 2798 216 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 146 + 2799 216 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 147 + 2800 216 1 Al 5 3 1 1 1 F px 6.924 2 3 0 148 + 2801 216 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 149 + 2802 216 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 150 + 2803 216 1 Al 8 3 1 1 2 F px 5.130 2 3 0 151 + 2804 216 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 152 + 2805 216 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 153 + 2806 216 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 154 + 2807 216 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 155 + 2808 216 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 156 + 2809 217 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 1 + 2810 217 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 2 + 2811 217 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 3 + 2812 217 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 4 + 2813 217 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 5 + 2814 217 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 6 + 2815 217 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 7 + 2816 217 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 8 + 2817 217 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 9 + 2818 217 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 10 + 2819 217 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 11 + 2820 217 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 12 + 2821 217 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 13 + 2822 218 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 14 + 2823 218 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 15 + 2824 218 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 16 + 2825 218 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 17 + 2826 218 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 18 + 2827 218 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 19 + 2828 218 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 20 + 2829 218 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 21 + 2830 218 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 22 + 2831 218 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 23 + 2832 218 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 24 + 2833 218 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 25 + 2834 218 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 26 + 2835 219 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 27 + 2836 219 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 28 + 2837 219 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 29 + 2838 219 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 30 + 2839 219 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 31 + 2840 219 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 32 + 2841 219 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 33 + 2842 219 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 34 + 2843 219 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 35 + 2844 219 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 36 + 2845 219 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 37 + 2846 219 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 38 + 2847 219 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 39 + 2848 220 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 40 + 2849 220 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 41 + 2850 220 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 42 + 2851 220 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 43 + 2852 220 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 44 + 2853 220 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 45 + 2854 220 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 46 + 2855 220 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 47 + 2856 220 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 48 + 2857 220 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 49 + 2858 220 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 50 + 2859 220 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 51 + 2860 220 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 52 + 2861 221 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 53 + 2862 221 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 54 + 2863 221 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 55 + 2864 221 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 56 + 2865 221 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 57 + 2866 221 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 58 + 2867 221 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 59 + 2868 221 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 60 + 2869 221 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 61 + 2870 221 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 62 + 2871 221 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 63 + 2872 221 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 64 + 2873 221 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 65 + 2874 222 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 66 + 2875 222 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 67 + 2876 222 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 68 + 2877 222 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 69 + 2878 222 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 70 + 2879 222 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 71 + 2880 222 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 72 + 2881 222 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 73 + 2882 222 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 74 + 2883 222 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 75 + 2884 222 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 76 + 2885 222 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 77 + 2886 222 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 78 + 2887 223 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 79 + 2888 223 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 80 + 2889 223 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 81 + 2890 223 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 82 + 2891 223 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 83 + 2892 223 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 84 + 2893 223 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 85 + 2894 223 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 86 + 2895 223 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 87 + 2896 223 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 88 + 2897 223 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 89 + 2898 223 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 90 + 2899 223 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 91 + 2900 224 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 92 + 2901 224 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 93 + 2902 224 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 94 + 2903 224 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 95 + 2904 224 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 96 + 2905 224 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 97 + 2906 224 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 98 + 2907 224 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 99 + 2908 224 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 100 + 2909 224 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 101 + 2910 224 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 102 + 2911 224 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 103 + 2912 224 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 104 + 2913 225 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 105 + 2914 225 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 106 + 2915 225 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 107 + 2916 225 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 108 + 2917 225 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 109 + 2918 225 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 110 + 2919 225 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 111 + 2920 225 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 112 + 2921 225 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 113 + 2922 225 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 114 + 2923 225 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 115 + 2924 225 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 116 + 2925 225 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 117 + 2926 226 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 118 + 2927 226 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 119 + 2928 226 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 120 + 2929 226 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 121 + 2930 226 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 122 + 2931 226 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 123 + 2932 226 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 124 + 2933 226 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 125 + 2934 226 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 126 + 2935 226 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 127 + 2936 226 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 128 + 2937 226 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 129 + 2938 226 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 130 + 2939 227 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 131 + 2940 227 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 132 + 2941 227 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 133 + 2942 227 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 134 + 2943 227 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 135 + 2944 227 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 136 + 2945 227 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 137 + 2946 227 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 138 + 2947 227 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 139 + 2948 227 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 140 + 2949 227 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 141 + 2950 227 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 142 + 2951 227 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 143 + 2952 228 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 144 + 2953 228 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 145 + 2954 228 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 146 + 2955 228 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 147 + 2956 228 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 148 + 2957 228 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 149 + 2958 228 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 150 + 2959 228 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 151 + 2960 228 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 152 + 2961 228 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 153 + 2962 228 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 154 + 2963 228 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 155 + 2964 228 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 156 + 2965 229 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 1 + 2966 229 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 2 + 2967 229 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 3 + 2968 229 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 4 + 2969 229 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 5 + 2970 229 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 6 + 2971 229 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 7 + 2972 229 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 8 + 2973 229 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 9 + 2974 229 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 10 + 2975 229 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 11 + 2976 229 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 12 + 2977 229 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 13 + 2978 230 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 14 + 2979 230 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 15 + 2980 230 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 16 + 2981 230 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 17 + 2982 230 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 18 + 2983 230 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 19 + 2984 230 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 20 + 2985 230 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 21 + 2986 230 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 22 + 2987 230 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 23 + 2988 230 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 24 + 2989 230 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 25 + 2990 230 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 26 + 2991 231 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 27 + 2992 231 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 28 + 2993 231 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 29 + 2994 231 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 30 + 2995 231 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 31 + 2996 231 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 32 + 2997 231 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 33 + 2998 231 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 34 + 2999 231 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 35 + 3000 231 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 36 + 3001 231 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 37 + 3002 231 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 38 + 3003 231 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 39 + 3004 232 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 40 + 3005 232 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 41 + 3006 232 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 42 + 3007 232 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 43 + 3008 232 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 44 + 3009 232 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 45 + 3010 232 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 46 + 3011 232 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 47 + 3012 232 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 48 + 3013 232 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 49 + 3014 232 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 50 + 3015 232 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 51 + 3016 232 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 52 + 3017 233 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 53 + 3018 233 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 54 + 3019 233 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 55 + 3020 233 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 56 + 3021 233 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 57 + 3022 233 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 58 + 3023 233 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 59 + 3024 233 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 60 + 3025 233 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 61 + 3026 233 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 62 + 3027 233 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 63 + 3028 233 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 64 + 3029 233 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 65 + 3030 234 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 66 + 3031 234 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 67 + 3032 234 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 68 + 3033 234 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 69 + 3034 234 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 70 + 3035 234 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 71 + 3036 234 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 72 + 3037 234 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 73 + 3038 234 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 74 + 3039 234 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 75 + 3040 234 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 76 + 3041 234 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 77 + 3042 234 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 78 + 3043 235 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 79 + 3044 235 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 80 + 3045 235 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 81 + 3046 235 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 82 + 3047 235 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 83 + 3048 235 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 84 + 3049 235 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 85 + 3050 235 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 86 + 3051 235 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 87 + 3052 235 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 88 + 3053 235 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 89 + 3054 235 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 90 + 3055 235 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 91 + 3056 236 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 92 + 3057 236 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 93 + 3058 236 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 94 + 3059 236 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 95 + 3060 236 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 96 + 3061 236 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 97 + 3062 236 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 98 + 3063 236 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 99 + 3064 236 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 100 + 3065 236 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 101 + 3066 236 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 102 + 3067 236 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 103 + 3068 236 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 104 + 3069 237 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 105 + 3070 237 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 106 + 3071 237 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 107 + 3072 237 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 108 + 3073 237 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 109 + 3074 237 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 110 + 3075 237 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 111 + 3076 237 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 112 + 3077 237 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 113 + 3078 237 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 114 + 3079 237 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 115 + 3080 237 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 116 + 3081 237 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 117 + 3082 238 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 118 + 3083 238 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 119 + 3084 238 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 120 + 3085 238 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 121 + 3086 238 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 122 + 3087 238 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 123 + 3088 238 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 124 + 3089 238 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 125 + 3090 238 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 126 + 3091 238 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 127 + 3092 238 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 128 + 3093 238 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 129 + 3094 238 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 130 + 3095 239 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 131 + 3096 239 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 132 + 3097 239 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 133 + 3098 239 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 134 + 3099 239 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 135 + 3100 239 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 136 + 3101 239 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 137 + 3102 239 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 138 + 3103 239 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 139 + 3104 239 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 140 + 3105 239 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 141 + 3106 239 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 142 + 3107 239 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 143 + 3108 240 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 144 + 3109 240 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 145 + 3110 240 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 146 + 3111 240 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 147 + 3112 240 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 148 + 3113 240 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 149 + 3114 240 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 150 + 3115 240 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 151 + 3116 240 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 152 + 3117 240 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 153 + 3118 240 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 154 + 3119 240 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 155 + 3120 240 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 156 + 3121 241 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 1 + 3122 241 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 2 + 3123 241 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 3 + 3124 241 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 4 + 3125 241 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 5 + 3126 241 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 6 + 3127 241 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 7 + 3128 241 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 8 + 3129 241 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 9 + 3130 241 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 10 + 3131 241 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 11 + 3132 241 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 12 + 3133 241 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 13 + 3134 242 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 14 + 3135 242 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 15 + 3136 242 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 16 + 3137 242 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 17 + 3138 242 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 18 + 3139 242 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 19 + 3140 242 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 20 + 3141 242 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 21 + 3142 242 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 22 + 3143 242 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 23 + 3144 242 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 24 + 3145 242 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 25 + 3146 242 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 26 + 3147 243 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 27 + 3148 243 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 28 + 3149 243 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 29 + 3150 243 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 30 + 3151 243 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 31 + 3152 243 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 32 + 3153 243 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 33 + 3154 243 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 34 + 3155 243 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 35 + 3156 243 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 36 + 3157 243 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 37 + 3158 243 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 38 + 3159 243 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 39 + 3160 244 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 40 + 3161 244 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 41 + 3162 244 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 42 + 3163 244 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 43 + 3164 244 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 44 + 3165 244 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 45 + 3166 244 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 46 + 3167 244 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 47 + 3168 244 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 48 + 3169 244 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 49 + 3170 244 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 50 + 3171 244 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 51 + 3172 244 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 52 + 3173 245 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 53 + 3174 245 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 54 + 3175 245 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 55 + 3176 245 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 56 + 3177 245 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 57 + 3178 245 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 58 + 3179 245 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 59 + 3180 245 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 60 + 3181 245 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 61 + 3182 245 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 62 + 3183 245 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 63 + 3184 245 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 64 + 3185 245 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 65 + 3186 246 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 66 + 3187 246 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 67 + 3188 246 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 68 + 3189 246 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 69 + 3190 246 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 70 + 3191 246 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 71 + 3192 246 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 72 + 3193 246 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 73 + 3194 246 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 74 + 3195 246 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 75 + 3196 246 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 76 + 3197 246 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 77 + 3198 246 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 78 + 3199 247 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 79 + 3200 247 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 80 + 3201 247 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 81 + 3202 247 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 82 + 3203 247 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 83 + 3204 247 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 84 + 3205 247 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 85 + 3206 247 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 86 + 3207 247 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 87 + 3208 247 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 88 + 3209 247 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 89 + 3210 247 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 90 + 3211 247 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 91 + 3212 248 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 92 + 3213 248 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 93 + 3214 248 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 94 + 3215 248 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 95 + 3216 248 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 96 + 3217 248 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 97 + 3218 248 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 98 + 3219 248 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 99 + 3220 248 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 100 + 3221 248 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 101 + 3222 248 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 102 + 3223 248 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 103 + 3224 248 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 104 + 3225 249 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 105 + 3226 249 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 106 + 3227 249 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 107 + 3228 249 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 108 + 3229 249 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 109 + 3230 249 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 110 + 3231 249 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 111 + 3232 249 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 112 + 3233 249 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 113 + 3234 249 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 114 + 3235 249 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 115 + 3236 249 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 116 + 3237 249 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 117 + 3238 250 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 118 + 3239 250 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 119 + 3240 250 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 120 + 3241 250 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 121 + 3242 250 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 122 + 3243 250 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 123 + 3244 250 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 124 + 3245 250 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 125 + 3246 250 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 126 + 3247 250 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 127 + 3248 250 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 128 + 3249 250 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 129 + 3250 250 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 130 + 3251 251 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 131 + 3252 251 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 132 + 3253 251 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 133 + 3254 251 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 134 + 3255 251 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 135 + 3256 251 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 136 + 3257 251 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 137 + 3258 251 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 138 + 3259 251 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 139 + 3260 251 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 140 + 3261 251 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 141 + 3262 251 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 142 + 3263 251 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 143 + 3264 252 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 144 + 3265 252 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 145 + 3266 252 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 146 + 3267 252 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 147 + 3268 252 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 148 + 3269 252 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 149 + 3270 252 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 150 + 3271 252 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 151 + 3272 252 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 152 + 3273 252 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 153 + 3274 252 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 154 + 3275 252 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 155 + 3276 252 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 156 + 3277 253 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 1 + 3278 253 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 2 + 3279 253 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 3 + 3280 253 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 4 + 3281 253 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 5 + 3282 253 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 6 + 3283 253 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 7 + 3284 253 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 8 + 3285 253 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 9 + 3286 253 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 10 + 3287 253 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 11 + 3288 253 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 12 + 3289 253 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 13 + 3290 254 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 14 + 3291 254 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 15 + 3292 254 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 16 + 3293 254 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 17 + 3294 254 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 18 + 3295 254 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 19 + 3296 254 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 20 + 3297 254 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 21 + 3298 254 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 22 + 3299 254 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 23 + 3300 254 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 24 + 3301 254 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 25 + 3302 254 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 26 + 3303 255 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 27 + 3304 255 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 28 + 3305 255 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 29 + 3306 255 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 30 + 3307 255 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 31 + 3308 255 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 32 + 3309 255 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 33 + 3310 255 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 34 + 3311 255 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 35 + 3312 255 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 36 + 3313 255 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 37 + 3314 255 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 38 + 3315 255 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 39 + 3316 256 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 40 + 3317 256 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 41 + 3318 256 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 42 + 3319 256 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 43 + 3320 256 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 44 + 3321 256 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 45 + 3322 256 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 46 + 3323 256 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 47 + 3324 256 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 48 + 3325 256 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 49 + 3326 256 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 50 + 3327 256 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 51 + 3328 256 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 52 + 3329 257 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 53 + 3330 257 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 54 + 3331 257 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 55 + 3332 257 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 56 + 3333 257 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 57 + 3334 257 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 58 + 3335 257 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 59 + 3336 257 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 60 + 3337 257 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 61 + 3338 257 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 62 + 3339 257 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 63 + 3340 257 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 64 + 3341 257 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 65 + 3342 258 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 66 + 3343 258 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 67 + 3344 258 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 68 + 3345 258 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 69 + 3346 258 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 70 + 3347 258 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 71 + 3348 258 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 72 + 3349 258 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 73 + 3350 258 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 74 + 3351 258 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 75 + 3352 258 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 76 + 3353 258 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 77 + 3354 258 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 78 + 3355 259 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 79 + 3356 259 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 80 + 3357 259 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 81 + 3358 259 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 82 + 3359 259 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 83 + 3360 259 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 84 + 3361 259 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 85 + 3362 259 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 86 + 3363 259 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 87 + 3364 259 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 88 + 3365 259 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 89 + 3366 259 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 90 + 3367 259 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 91 + 3368 260 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 92 + 3369 260 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 93 + 3370 260 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 94 + 3371 260 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 95 + 3372 260 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 96 + 3373 260 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 97 + 3374 260 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 98 + 3375 260 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 99 + 3376 260 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 100 + 3377 260 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 101 + 3378 260 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 102 + 3379 260 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 103 + 3380 260 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 104 + 3381 261 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 105 + 3382 261 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 106 + 3383 261 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 107 + 3384 261 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 108 + 3385 261 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 109 + 3386 261 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 110 + 3387 261 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 111 + 3388 261 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 112 + 3389 261 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 113 + 3390 261 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 114 + 3391 261 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 115 + 3392 261 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 116 + 3393 261 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 117 + 3394 262 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 118 + 3395 262 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 119 + 3396 262 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 120 + 3397 262 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 121 + 3398 262 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 122 + 3399 262 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 123 + 3400 262 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 124 + 3401 262 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 125 + 3402 262 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 126 + 3403 262 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 127 + 3404 262 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 128 + 3405 262 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 129 + 3406 262 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 130 + 3407 263 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 131 + 3408 263 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 132 + 3409 263 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 133 + 3410 263 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 134 + 3411 263 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 135 + 3412 263 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 136 + 3413 263 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 137 + 3414 263 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 138 + 3415 263 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 139 + 3416 263 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 140 + 3417 263 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 141 + 3418 263 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 142 + 3419 263 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 143 + 3420 264 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 144 + 3421 264 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 145 + 3422 264 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 146 + 3423 264 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 147 + 3424 264 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 148 + 3425 264 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 149 + 3426 264 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 150 + 3427 264 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 151 + 3428 264 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 152 + 3429 264 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 153 + 3430 264 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 154 + 3431 264 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 155 + 3432 264 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 156 + 3433 265 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 1 + 3434 265 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 2 + 3435 265 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 3 + 3436 265 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 4 + 3437 265 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 5 + 3438 265 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 6 + 3439 265 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 7 + 3440 265 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 8 + 3441 265 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 9 + 3442 265 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 10 + 3443 265 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 11 + 3444 265 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 12 + 3445 265 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 13 + 3446 266 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 14 + 3447 266 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 15 + 3448 266 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 16 + 3449 266 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 17 + 3450 266 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 18 + 3451 266 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 19 + 3452 266 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 20 + 3453 266 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 21 + 3454 266 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 22 + 3455 266 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 23 + 3456 266 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 24 + 3457 266 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 25 + 3458 266 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 26 + 3459 267 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 27 + 3460 267 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 28 + 3461 267 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 29 + 3462 267 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 30 + 3463 267 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 31 + 3464 267 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 32 + 3465 267 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 33 + 3466 267 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 34 + 3467 267 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 35 + 3468 267 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 36 + 3469 267 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 37 + 3470 267 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 38 + 3471 267 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 39 + 3472 268 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 40 + 3473 268 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 41 + 3474 268 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 42 + 3475 268 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 43 + 3476 268 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 44 + 3477 268 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 45 + 3478 268 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 46 + 3479 268 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 47 + 3480 268 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 48 + 3481 268 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 49 + 3482 268 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 50 + 3483 268 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 51 + 3484 268 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 52 + 3485 269 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 53 + 3486 269 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 54 + 3487 269 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 55 + 3488 269 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 56 + 3489 269 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 57 + 3490 269 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 58 + 3491 269 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 59 + 3492 269 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 60 + 3493 269 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 61 + 3494 269 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 62 + 3495 269 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 63 + 3496 269 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 64 + 3497 269 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 65 + 3498 270 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 66 + 3499 270 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 67 + 3500 270 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 68 + 3501 270 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 69 + 3502 270 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 70 + 3503 270 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 71 + 3504 270 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 72 + 3505 270 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 73 + 3506 270 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 74 + 3507 270 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 75 + 3508 270 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 76 + 3509 270 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 77 + 3510 270 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 78 + 3511 271 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 79 + 3512 271 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 80 + 3513 271 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 81 + 3514 271 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 82 + 3515 271 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 83 + 3516 271 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 84 + 3517 271 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 85 + 3518 271 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 86 + 3519 271 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 87 + 3520 271 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 88 + 3521 271 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 89 + 3522 271 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 90 + 3523 271 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 91 + 3524 272 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 92 + 3525 272 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 93 + 3526 272 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 94 + 3527 272 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 95 + 3528 272 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 96 + 3529 272 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 97 + 3530 272 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 98 + 3531 272 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 99 + 3532 272 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 100 + 3533 272 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 101 + 3534 272 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 102 + 3535 272 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 103 + 3536 272 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 104 + 3537 273 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 105 + 3538 273 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 106 + 3539 273 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 107 + 3540 273 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 108 + 3541 273 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 109 + 3542 273 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 110 + 3543 273 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 111 + 3544 273 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 112 + 3545 273 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 113 + 3546 273 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 114 + 3547 273 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 115 + 3548 273 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 116 + 3549 273 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 117 + 3550 274 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 118 + 3551 274 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 119 + 3552 274 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 120 + 3553 274 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 121 + 3554 274 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 122 + 3555 274 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 123 + 3556 274 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 124 + 3557 274 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 125 + 3558 274 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 126 + 3559 274 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 127 + 3560 274 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 128 + 3561 274 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 129 + 3562 274 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 130 + 3563 275 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 131 + 3564 275 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 132 + 3565 275 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 133 + 3566 275 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 134 + 3567 275 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 135 + 3568 275 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 136 + 3569 275 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 137 + 3570 275 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 138 + 3571 275 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 139 + 3572 275 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 140 + 3573 275 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 141 + 3574 275 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 142 + 3575 275 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 143 + 3576 276 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 144 + 3577 276 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 145 + 3578 276 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 146 + 3579 276 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 147 + 3580 276 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 148 + 3581 276 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 149 + 3582 276 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 150 + 3583 276 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 151 + 3584 276 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 152 + 3585 276 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 153 + 3586 276 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 154 + 3587 276 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 155 + 3588 276 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 156 + 3589 277 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 1 + 3590 277 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 2 + 3591 277 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 3 + 3592 277 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 4 + 3593 277 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 5 + 3594 277 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 6 + 3595 277 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 7 + 3596 277 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 8 + 3597 277 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 9 + 3598 277 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 10 + 3599 277 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 11 + 3600 277 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 12 + 3601 277 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 13 + 3602 278 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 14 + 3603 278 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 15 + 3604 278 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 16 + 3605 278 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 17 + 3606 278 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 18 + 3607 278 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 19 + 3608 278 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 20 + 3609 278 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 21 + 3610 278 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 22 + 3611 278 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 23 + 3612 278 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 24 + 3613 278 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 25 + 3614 278 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 26 + 3615 279 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 27 + 3616 279 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 28 + 3617 279 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 29 + 3618 279 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 30 + 3619 279 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 31 + 3620 279 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 32 + 3621 279 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 33 + 3622 279 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 34 + 3623 279 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 35 + 3624 279 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 36 + 3625 279 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 37 + 3626 279 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 38 + 3627 279 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 39 + 3628 280 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 40 + 3629 280 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 41 + 3630 280 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 42 + 3631 280 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 43 + 3632 280 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 44 + 3633 280 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 45 + 3634 280 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 46 + 3635 280 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 47 + 3636 280 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 48 + 3637 280 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 49 + 3638 280 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 50 + 3639 280 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 51 + 3640 280 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 52 + 3641 281 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 53 + 3642 281 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 54 + 3643 281 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 55 + 3644 281 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 56 + 3645 281 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 57 + 3646 281 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 58 + 3647 281 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 59 + 3648 281 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 60 + 3649 281 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 61 + 3650 281 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 62 + 3651 281 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 63 + 3652 281 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 64 + 3653 281 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 65 + 3654 282 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 66 + 3655 282 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 67 + 3656 282 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 68 + 3657 282 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 69 + 3658 282 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 70 + 3659 282 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 71 + 3660 282 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 72 + 3661 282 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 73 + 3662 282 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 74 + 3663 282 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 75 + 3664 282 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 76 + 3665 282 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 77 + 3666 282 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 78 + 3667 283 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 79 + 3668 283 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 80 + 3669 283 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 81 + 3670 283 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 82 + 3671 283 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 83 + 3672 283 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 84 + 3673 283 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 85 + 3674 283 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 86 + 3675 283 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 87 + 3676 283 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 88 + 3677 283 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 89 + 3678 283 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 90 + 3679 283 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 91 + 3680 284 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 92 + 3681 284 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 93 + 3682 284 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 94 + 3683 284 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 95 + 3684 284 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 96 + 3685 284 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 97 + 3686 284 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 98 + 3687 284 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 99 + 3688 284 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 100 + 3689 284 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 101 + 3690 284 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 102 + 3691 284 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 103 + 3692 284 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 104 + 3693 285 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 105 + 3694 285 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 106 + 3695 285 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 107 + 3696 285 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 108 + 3697 285 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 109 + 3698 285 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 110 + 3699 285 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 111 + 3700 285 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 112 + 3701 285 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 113 + 3702 285 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 114 + 3703 285 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 115 + 3704 285 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 116 + 3705 285 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 117 + 3706 286 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 118 + 3707 286 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 119 + 3708 286 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 120 + 3709 286 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 121 + 3710 286 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 122 + 3711 286 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 123 + 3712 286 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 124 + 3713 286 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 125 + 3714 286 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 126 + 3715 286 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 127 + 3716 286 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 128 + 3717 286 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 129 + 3718 286 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 130 + 3719 287 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 131 + 3720 287 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 132 + 3721 287 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 133 + 3722 287 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 134 + 3723 287 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 135 + 3724 287 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 136 + 3725 287 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 137 + 3726 287 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 138 + 3727 287 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 139 + 3728 287 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 140 + 3729 287 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 141 + 3730 287 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 142 + 3731 287 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 143 + 3732 288 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 144 + 3733 288 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 145 + 3734 288 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 146 + 3735 288 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 147 + 3736 288 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 148 + 3737 288 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 149 + 3738 288 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 150 + 3739 288 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 151 + 3740 288 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 152 + 3741 288 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 153 + 3742 288 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 154 + 3743 288 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 155 + 3744 288 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 156 + 3745 289 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 1 + 3746 289 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 2 + 3747 289 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 3 + 3748 289 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 4 + 3749 289 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 5 + 3750 289 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 6 + 3751 289 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 7 + 3752 289 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 8 + 3753 289 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 9 + 3754 289 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 10 + 3755 289 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 11 + 3756 289 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 12 + 3757 289 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 13 + 3758 290 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 14 + 3759 290 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 15 + 3760 290 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 16 + 3761 290 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 17 + 3762 290 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 18 + 3763 290 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 19 + 3764 290 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 20 + 3765 290 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 21 + 3766 290 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 22 + 3767 290 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 23 + 3768 290 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 24 + 3769 290 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 25 + 3770 290 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 26 + 3771 291 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 27 + 3772 291 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 28 + 3773 291 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 29 + 3774 291 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 30 + 3775 291 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 31 + 3776 291 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 32 + 3777 291 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 33 + 3778 291 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 34 + 3779 291 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 35 + 3780 291 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 36 + 3781 291 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 37 + 3782 291 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 38 + 3783 291 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 39 + 3784 292 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 40 + 3785 292 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 41 + 3786 292 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 42 + 3787 292 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 43 + 3788 292 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 44 + 3789 292 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 45 + 3790 292 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 46 + 3791 292 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 47 + 3792 292 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 48 + 3793 292 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 49 + 3794 292 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 50 + 3795 292 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 51 + 3796 292 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 52 + 3797 293 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 53 + 3798 293 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 54 + 3799 293 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 55 + 3800 293 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 56 + 3801 293 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 57 + 3802 293 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 58 + 3803 293 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 59 + 3804 293 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 60 + 3805 293 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 61 + 3806 293 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 62 + 3807 293 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 63 + 3808 293 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 64 + 3809 293 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 65 + 3810 294 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 66 + 3811 294 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 67 + 3812 294 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 68 + 3813 294 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 69 + 3814 294 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 70 + 3815 294 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 71 + 3816 294 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 72 + 3817 294 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 73 + 3818 294 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 74 + 3819 294 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 75 + 3820 294 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 76 + 3821 294 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 77 + 3822 294 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 78 + 3823 295 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 79 + 3824 295 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 80 + 3825 295 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 81 + 3826 295 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 82 + 3827 295 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 83 + 3828 295 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 84 + 3829 295 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 85 + 3830 295 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 86 + 3831 295 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 87 + 3832 295 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 88 + 3833 295 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 89 + 3834 295 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 90 + 3835 295 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 91 + 3836 296 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 92 + 3837 296 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 93 + 3838 296 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 94 + 3839 296 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 95 + 3840 296 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 96 + 3841 296 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 97 + 3842 296 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 98 + 3843 296 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 99 + 3844 296 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 100 + 3845 296 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 101 + 3846 296 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 102 + 3847 296 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 103 + 3848 296 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 104 + 3849 297 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 105 + 3850 297 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 106 + 3851 297 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 107 + 3852 297 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 108 + 3853 297 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 109 + 3854 297 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 110 + 3855 297 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 111 + 3856 297 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 112 + 3857 297 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 113 + 3858 297 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 114 + 3859 297 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 115 + 3860 297 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 116 + 3861 297 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 117 + 3862 298 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 118 + 3863 298 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 119 + 3864 298 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 120 + 3865 298 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 121 + 3866 298 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 122 + 3867 298 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 123 + 3868 298 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 124 + 3869 298 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 125 + 3870 298 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 126 + 3871 298 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 127 + 3872 298 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 128 + 3873 298 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 129 + 3874 298 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 130 + 3875 299 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 131 + 3876 299 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 132 + 3877 299 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 133 + 3878 299 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 134 + 3879 299 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 135 + 3880 299 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 136 + 3881 299 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 137 + 3882 299 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 138 + 3883 299 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 139 + 3884 299 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 140 + 3885 299 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 141 + 3886 299 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 142 + 3887 299 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 143 + 3888 300 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 144 + 3889 300 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 145 + 3890 300 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 146 + 3891 300 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 147 + 3892 300 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 148 + 3893 300 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 149 + 3894 300 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 150 + 3895 300 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 151 + 3896 300 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 152 + 3897 300 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 153 + 3898 300 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 154 + 3899 300 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 155 + 3900 300 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 156 + 3901 301 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 1 + 3902 301 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 2 + 3903 301 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 3 + 3904 301 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 4 + 3905 301 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 5 + 3906 301 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 6 + 3907 301 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 7 + 3908 301 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 8 + 3909 301 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 9 + 3910 301 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 10 + 3911 301 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 11 + 3912 301 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 12 + 3913 301 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 13 + 3914 302 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 14 + 3915 302 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 15 + 3916 302 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 16 + 3917 302 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 17 + 3918 302 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 18 + 3919 302 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 19 + 3920 302 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 20 + 3921 302 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 21 + 3922 302 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 22 + 3923 302 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 23 + 3924 302 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 24 + 3925 302 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 25 + 3926 302 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 26 + 3927 303 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 27 + 3928 303 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 28 + 3929 303 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 29 + 3930 303 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 30 + 3931 303 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 31 + 3932 303 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 32 + 3933 303 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 33 + 3934 303 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 34 + 3935 303 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 35 + 3936 303 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 36 + 3937 303 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 37 + 3938 303 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 38 + 3939 303 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 39 + 3940 304 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 40 + 3941 304 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 41 + 3942 304 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 42 + 3943 304 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 43 + 3944 304 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 44 + 3945 304 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 45 + 3946 304 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 46 + 3947 304 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 47 + 3948 304 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 48 + 3949 304 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 49 + 3950 304 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 50 + 3951 304 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 51 + 3952 304 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 52 + 3953 305 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 53 + 3954 305 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 54 + 3955 305 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 55 + 3956 305 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 56 + 3957 305 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 57 + 3958 305 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 58 + 3959 305 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 59 + 3960 305 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 60 + 3961 305 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 61 + 3962 305 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 62 + 3963 305 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 63 + 3964 305 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 64 + 3965 305 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 65 + 3966 306 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 66 + 3967 306 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 67 + 3968 306 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 68 + 3969 306 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 69 + 3970 306 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 70 + 3971 306 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 71 + 3972 306 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 72 + 3973 306 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 73 + 3974 306 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 74 + 3975 306 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 75 + 3976 306 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 76 + 3977 306 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 77 + 3978 306 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 78 + 3979 307 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 79 + 3980 307 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 80 + 3981 307 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 81 + 3982 307 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 82 + 3983 307 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 83 + 3984 307 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 84 + 3985 307 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 85 + 3986 307 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 86 + 3987 307 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 87 + 3988 307 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 88 + 3989 307 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 89 + 3990 307 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 90 + 3991 307 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 91 + 3992 308 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 92 + 3993 308 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 93 + 3994 308 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 94 + 3995 308 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 95 + 3996 308 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 96 + 3997 308 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 97 + 3998 308 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 98 + 3999 308 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 99 + 4000 308 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 100 + 4001 308 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 101 + 4002 308 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 102 + 4003 308 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 103 + 4004 308 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 104 + 4005 309 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 105 + 4006 309 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 106 + 4007 309 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 107 + 4008 309 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 108 + 4009 309 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 109 + 4010 309 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 110 + 4011 309 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 111 + 4012 309 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 112 + 4013 309 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 113 + 4014 309 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 114 + 4015 309 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 115 + 4016 309 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 116 + 4017 309 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 117 + 4018 310 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 118 + 4019 310 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 119 + 4020 310 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 120 + 4021 310 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 121 + 4022 310 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 122 + 4023 310 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 123 + 4024 310 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 124 + 4025 310 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 125 + 4026 310 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 126 + 4027 310 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 127 + 4028 310 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 128 + 4029 310 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 129 + 4030 310 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 130 + 4031 311 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 131 + 4032 311 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 132 + 4033 311 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 133 + 4034 311 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 134 + 4035 311 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 135 + 4036 311 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 136 + 4037 311 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 137 + 4038 311 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 138 + 4039 311 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 139 + 4040 311 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 140 + 4041 311 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 141 + 4042 311 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 142 + 4043 311 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 143 + 4044 312 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 144 + 4045 312 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 145 + 4046 312 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 146 + 4047 312 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 147 + 4048 312 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 148 + 4049 312 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 149 + 4050 312 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 150 + 4051 312 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 151 + 4052 312 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 152 + 4053 312 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 153 + 4054 312 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 154 + 4055 312 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 155 + 4056 312 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 156 + 4057 313 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 1 + 4058 313 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 2 + 4059 313 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 3 + 4060 313 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 4 + 4061 313 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 5 + 4062 313 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 6 + 4063 313 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 7 + 4064 313 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 8 + 4065 313 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 9 + 4066 313 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 10 + 4067 313 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 11 + 4068 313 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 12 + 4069 313 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 13 + 4070 314 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 14 + 4071 314 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 15 + 4072 314 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 16 + 4073 314 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 17 + 4074 314 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 18 + 4075 314 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 19 + 4076 314 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 20 + 4077 314 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 21 + 4078 314 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 22 + 4079 314 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 23 + 4080 314 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 24 + 4081 314 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 25 + 4082 314 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 26 + 4083 315 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 27 + 4084 315 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 28 + 4085 315 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 29 + 4086 315 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 30 + 4087 315 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 31 + 4088 315 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 32 + 4089 315 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 33 + 4090 315 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 34 + 4091 315 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 35 + 4092 315 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 36 + 4093 315 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 37 + 4094 315 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 38 + 4095 315 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 39 + 4096 316 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 40 + 4097 316 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 41 + 4098 316 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 42 + 4099 316 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 43 + 4100 316 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 44 + 4101 316 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 45 + 4102 316 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 46 + 4103 316 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 47 + 4104 316 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 48 + 4105 316 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 49 + 4106 316 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 50 + 4107 316 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 51 + 4108 316 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 52 + 4109 317 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 53 + 4110 317 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 54 + 4111 317 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 55 + 4112 317 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 56 + 4113 317 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 57 + 4114 317 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 58 + 4115 317 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 59 + 4116 317 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 60 + 4117 317 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 61 + 4118 317 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 62 + 4119 317 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 63 + 4120 317 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 64 + 4121 317 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 65 + 4122 318 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 66 + 4123 318 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 67 + 4124 318 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 68 + 4125 318 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 69 + 4126 318 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 70 + 4127 318 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 71 + 4128 318 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 72 + 4129 318 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 73 + 4130 318 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 74 + 4131 318 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 75 + 4132 318 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 76 + 4133 318 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 77 + 4134 318 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 78 + 4135 319 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 79 + 4136 319 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 80 + 4137 319 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 81 + 4138 319 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 82 + 4139 319 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 83 + 4140 319 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 84 + 4141 319 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 85 + 4142 319 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 86 + 4143 319 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 87 + 4144 319 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 88 + 4145 319 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 89 + 4146 319 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 90 + 4147 319 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 91 + 4148 320 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 92 + 4149 320 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 93 + 4150 320 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 94 + 4151 320 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 95 + 4152 320 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 96 + 4153 320 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 97 + 4154 320 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 98 + 4155 320 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 99 + 4156 320 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 100 + 4157 320 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 101 + 4158 320 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 102 + 4159 320 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 103 + 4160 320 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 104 + 4161 321 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 105 + 4162 321 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 106 + 4163 321 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 107 + 4164 321 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 108 + 4165 321 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 109 + 4166 321 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 110 + 4167 321 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 111 + 4168 321 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 112 + 4169 321 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 113 + 4170 321 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 114 + 4171 321 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 115 + 4172 321 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 116 + 4173 321 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 117 + 4174 322 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 118 + 4175 322 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 119 + 4176 322 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 120 + 4177 322 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 121 + 4178 322 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 122 + 4179 322 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 123 + 4180 322 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 124 + 4181 322 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 125 + 4182 322 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 126 + 4183 322 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 127 + 4184 322 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 128 + 4185 322 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 129 + 4186 322 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 130 + 4187 323 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 131 + 4188 323 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 132 + 4189 323 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 133 + 4190 323 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 134 + 4191 323 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 135 + 4192 323 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 136 + 4193 323 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 137 + 4194 323 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 138 + 4195 323 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 139 + 4196 323 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 140 + 4197 323 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 141 + 4198 323 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 142 + 4199 323 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 143 + 4200 324 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 144 + 4201 324 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 145 + 4202 324 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 146 + 4203 324 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 147 + 4204 324 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 148 + 4205 324 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 149 + 4206 324 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 150 + 4207 324 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 151 + 4208 324 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 152 + 4209 324 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 153 + 4210 324 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 154 + 4211 324 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 155 + 4212 324 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 156 + 4213 325 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 1 + 4214 325 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 2 + 4215 325 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 3 + 4216 325 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 4 + 4217 325 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 5 + 4218 325 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 6 + 4219 325 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 7 + 4220 325 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 8 + 4221 325 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 9 + 4222 325 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 10 + 4223 325 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 11 + 4224 325 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 12 + 4225 325 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 13 + 4226 326 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 14 + 4227 326 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 15 + 4228 326 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 16 + 4229 326 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 17 + 4230 326 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 18 + 4231 326 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 19 + 4232 326 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 20 + 4233 326 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 21 + 4234 326 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 22 + 4235 326 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 23 + 4236 326 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 24 + 4237 326 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 25 + 4238 326 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 26 + 4239 327 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 27 + 4240 327 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 28 + 4241 327 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 29 + 4242 327 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 30 + 4243 327 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 31 + 4244 327 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 32 + 4245 327 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 33 + 4246 327 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 34 + 4247 327 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 35 + 4248 327 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 36 + 4249 327 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 37 + 4250 327 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 38 + 4251 327 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 39 + 4252 328 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 40 + 4253 328 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 41 + 4254 328 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 42 + 4255 328 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 43 + 4256 328 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 44 + 4257 328 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 45 + 4258 328 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 46 + 4259 328 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 47 + 4260 328 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 48 + 4261 328 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 49 + 4262 328 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 50 + 4263 328 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 51 + 4264 328 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 52 + 4265 329 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 53 + 4266 329 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 54 + 4267 329 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 55 + 4268 329 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 56 + 4269 329 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 57 + 4270 329 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 58 + 4271 329 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 59 + 4272 329 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 60 + 4273 329 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 61 + 4274 329 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 62 + 4275 329 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 63 + 4276 329 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 64 + 4277 329 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 65 + 4278 330 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 66 + 4279 330 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 67 + 4280 330 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 68 + 4281 330 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 69 + 4282 330 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 70 + 4283 330 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 71 + 4284 330 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 72 + 4285 330 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 73 + 4286 330 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 74 + 4287 330 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 75 + 4288 330 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 76 + 4289 330 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 77 + 4290 330 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 78 + 4291 331 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 79 + 4292 331 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 80 + 4293 331 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 81 + 4294 331 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 82 + 4295 331 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 83 + 4296 331 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 84 + 4297 331 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 85 + 4298 331 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 86 + 4299 331 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 87 + 4300 331 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 88 + 4301 331 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 89 + 4302 331 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 90 + 4303 331 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 91 + 4304 332 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 92 + 4305 332 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 93 + 4306 332 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 94 + 4307 332 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 95 + 4308 332 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 96 + 4309 332 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 97 + 4310 332 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 98 + 4311 332 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 99 + 4312 332 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 100 + 4313 332 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 101 + 4314 332 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 102 + 4315 332 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 103 + 4316 332 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 104 + 4317 333 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 105 + 4318 333 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 106 + 4319 333 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 107 + 4320 333 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 108 + 4321 333 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 109 + 4322 333 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 110 + 4323 333 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 111 + 4324 333 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 112 + 4325 333 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 113 + 4326 333 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 114 + 4327 333 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 115 + 4328 333 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 116 + 4329 333 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 117 + 4330 334 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 118 + 4331 334 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 119 + 4332 334 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 120 + 4333 334 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 121 + 4334 334 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 122 + 4335 334 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 123 + 4336 334 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 124 + 4337 334 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 125 + 4338 334 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 126 + 4339 334 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 127 + 4340 334 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 128 + 4341 334 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 129 + 4342 334 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 130 + 4343 335 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 131 + 4344 335 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 132 + 4345 335 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 133 + 4346 335 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 134 + 4347 335 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 135 + 4348 335 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 136 + 4349 335 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 137 + 4350 335 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 138 + 4351 335 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 139 + 4352 335 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 140 + 4353 335 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 141 + 4354 335 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 142 + 4355 335 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 143 + 4356 336 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 144 + 4357 336 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 145 + 4358 336 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 146 + 4359 336 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 147 + 4360 336 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 148 + 4361 336 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 149 + 4362 336 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 150 + 4363 336 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 151 + 4364 336 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 152 + 4365 336 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 153 + 4366 336 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 154 + 4367 336 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 155 + 4368 336 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 156 + 4369 337 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 1 + 4370 337 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 2 + 4371 337 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 3 + 4372 337 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 4 + 4373 337 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 5 + 4374 337 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 6 + 4375 337 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 7 + 4376 337 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 8 + 4377 337 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 9 + 4378 337 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 10 + 4379 337 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 11 + 4380 337 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 12 + 4381 337 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 13 + 4382 338 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 14 + 4383 338 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 15 + 4384 338 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 16 + 4385 338 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 17 + 4386 338 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 18 + 4387 338 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 19 + 4388 338 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 20 + 4389 338 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 21 + 4390 338 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 22 + 4391 338 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 23 + 4392 338 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 24 + 4393 338 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 25 + 4394 338 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 26 + 4395 339 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 27 + 4396 339 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 28 + 4397 339 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 29 + 4398 339 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 30 + 4399 339 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 31 + 4400 339 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 32 + 4401 339 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 33 + 4402 339 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 34 + 4403 339 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 35 + 4404 339 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 36 + 4405 339 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 37 + 4406 339 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 38 + 4407 339 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 39 + 4408 340 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 40 + 4409 340 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 41 + 4410 340 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 42 + 4411 340 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 43 + 4412 340 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 44 + 4413 340 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 45 + 4414 340 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 46 + 4415 340 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 47 + 4416 340 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 48 + 4417 340 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 49 + 4418 340 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 50 + 4419 340 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 51 + 4420 340 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 52 + 4421 341 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 53 + 4422 341 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 54 + 4423 341 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 55 + 4424 341 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 56 + 4425 341 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 57 + 4426 341 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 58 + 4427 341 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 59 + 4428 341 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 60 + 4429 341 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 61 + 4430 341 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 62 + 4431 341 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 63 + 4432 341 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 64 + 4433 341 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 65 + 4434 342 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 66 + 4435 342 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 67 + 4436 342 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 68 + 4437 342 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 69 + 4438 342 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 70 + 4439 342 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 71 + 4440 342 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 72 + 4441 342 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 73 + 4442 342 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 74 + 4443 342 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 75 + 4444 342 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 76 + 4445 342 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 77 + 4446 342 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 78 + 4447 343 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 79 + 4448 343 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 80 + 4449 343 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 81 + 4450 343 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 82 + 4451 343 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 83 + 4452 343 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 84 + 4453 343 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 85 + 4454 343 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 86 + 4455 343 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 87 + 4456 343 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 88 + 4457 343 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 89 + 4458 343 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 90 + 4459 343 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 91 + 4460 344 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 92 + 4461 344 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 93 + 4462 344 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 94 + 4463 344 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 95 + 4464 344 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 96 + 4465 344 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 97 + 4466 344 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 98 + 4467 344 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 99 + 4468 344 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 100 + 4469 344 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 101 + 4470 344 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 102 + 4471 344 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 103 + 4472 344 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 104 + 4473 345 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 105 + 4474 345 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 106 + 4475 345 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 107 + 4476 345 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 108 + 4477 345 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 109 + 4478 345 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 110 + 4479 345 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 111 + 4480 345 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 112 + 4481 345 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 113 + 4482 345 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 114 + 4483 345 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 115 + 4484 345 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 116 + 4485 345 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 117 + 4486 346 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 118 + 4487 346 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 119 + 4488 346 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 120 + 4489 346 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 121 + 4490 346 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 122 + 4491 346 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 123 + 4492 346 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 124 + 4493 346 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 125 + 4494 346 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 126 + 4495 346 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 127 + 4496 346 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 128 + 4497 346 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 129 + 4498 346 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 130 + 4499 347 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 131 + 4500 347 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 132 + 4501 347 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 133 + 4502 347 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 134 + 4503 347 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 135 + 4504 347 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 136 + 4505 347 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 137 + 4506 347 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 138 + 4507 347 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 139 + 4508 347 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 140 + 4509 347 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 141 + 4510 347 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 142 + 4511 347 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 143 + 4512 348 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 144 + 4513 348 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 145 + 4514 348 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 146 + 4515 348 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 147 + 4516 348 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 148 + 4517 348 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 149 + 4518 348 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 150 + 4519 348 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 151 + 4520 348 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 152 + 4521 348 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 153 + 4522 348 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 154 + 4523 348 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 155 + 4524 348 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 156 + 4525 349 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 1 + 4526 349 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 2 + 4527 349 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 3 + 4528 349 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 4 + 4529 349 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 5 + 4530 349 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 6 + 4531 349 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 7 + 4532 349 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 8 + 4533 349 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 9 + 4534 349 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 10 + 4535 349 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 11 + 4536 349 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 12 + 4537 349 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 13 + 4538 350 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 14 + 4539 350 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 15 + 4540 350 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 16 + 4541 350 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 17 + 4542 350 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 18 + 4543 350 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 19 + 4544 350 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 20 + 4545 350 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 21 + 4546 350 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 22 + 4547 350 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 23 + 4548 350 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 24 + 4549 350 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 25 + 4550 350 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 26 + 4551 351 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 27 + 4552 351 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 28 + 4553 351 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 29 + 4554 351 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 30 + 4555 351 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 31 + 4556 351 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 32 + 4557 351 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 33 + 4558 351 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 34 + 4559 351 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 35 + 4560 351 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 36 + 4561 351 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 37 + 4562 351 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 38 + 4563 351 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 39 + 4564 352 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 40 + 4565 352 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 41 + 4566 352 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 42 + 4567 352 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 43 + 4568 352 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 44 + 4569 352 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 45 + 4570 352 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 46 + 4571 352 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 47 + 4572 352 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 48 + 4573 352 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 49 + 4574 352 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 50 + 4575 352 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 51 + 4576 352 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 52 + 4577 353 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 53 + 4578 353 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 54 + 4579 353 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 55 + 4580 353 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 56 + 4581 353 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 57 + 4582 353 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 58 + 4583 353 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 59 + 4584 353 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 60 + 4585 353 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 61 + 4586 353 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 62 + 4587 353 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 63 + 4588 353 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 64 + 4589 353 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 65 + 4590 354 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 66 + 4591 354 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 67 + 4592 354 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 68 + 4593 354 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 69 + 4594 354 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 70 + 4595 354 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 71 + 4596 354 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 72 + 4597 354 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 73 + 4598 354 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 74 + 4599 354 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 75 + 4600 354 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 76 + 4601 354 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 77 + 4602 354 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 78 + 4603 355 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 79 + 4604 355 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 80 + 4605 355 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 81 + 4606 355 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 82 + 4607 355 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 83 + 4608 355 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 84 + 4609 355 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 85 + 4610 355 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 86 + 4611 355 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 87 + 4612 355 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 88 + 4613 355 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 89 + 4614 355 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 90 + 4615 355 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 91 + 4616 356 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 92 + 4617 356 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 93 + 4618 356 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 94 + 4619 356 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 95 + 4620 356 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 96 + 4621 356 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 97 + 4622 356 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 98 + 4623 356 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 99 + 4624 356 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 100 + 4625 356 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 101 + 4626 356 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 102 + 4627 356 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 103 + 4628 356 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 104 + 4629 357 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 105 + 4630 357 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 106 + 4631 357 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 107 + 4632 357 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 108 + 4633 357 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 109 + 4634 357 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 110 + 4635 357 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 111 + 4636 357 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 112 + 4637 357 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 113 + 4638 357 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 114 + 4639 357 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 115 + 4640 357 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 116 + 4641 357 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 117 + 4642 358 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 118 + 4643 358 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 119 + 4644 358 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 120 + 4645 358 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 121 + 4646 358 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 122 + 4647 358 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 123 + 4648 358 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 124 + 4649 358 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 125 + 4650 358 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 126 + 4651 358 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 127 + 4652 358 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 128 + 4653 358 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 129 + 4654 358 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 130 + 4655 359 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 131 + 4656 359 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 132 + 4657 359 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 133 + 4658 359 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 134 + 4659 359 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 135 + 4660 359 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 136 + 4661 359 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 137 + 4662 359 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 138 + 4663 359 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 139 + 4664 359 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 140 + 4665 359 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 141 + 4666 359 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 142 + 4667 359 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 143 + 4668 360 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 144 + 4669 360 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 145 + 4670 360 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 146 + 4671 360 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 147 + 4672 360 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 148 + 4673 360 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 149 + 4674 360 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 150 + 4675 360 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 151 + 4676 360 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 152 + 4677 360 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 153 + 4678 360 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 154 + 4679 360 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 155 + 4680 360 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 156 + 4681 361 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 1 + 4682 361 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 2 + 4683 361 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 3 + 4684 361 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 4 + 4685 361 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 5 + 4686 361 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 6 + 4687 361 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 7 + 4688 361 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 8 + 4689 361 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 9 + 4690 361 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 10 + 4691 361 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 11 + 4692 361 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 12 + 4693 361 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 13 + 4694 362 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 14 + 4695 362 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 15 + 4696 362 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 16 + 4697 362 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 17 + 4698 362 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 18 + 4699 362 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 19 + 4700 362 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 20 + 4701 362 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 21 + 4702 362 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 22 + 4703 362 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 23 + 4704 362 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 24 + 4705 362 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 25 + 4706 362 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 26 + 4707 363 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 27 + 4708 363 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 28 + 4709 363 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 29 + 4710 363 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 30 + 4711 363 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 31 + 4712 363 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 32 + 4713 363 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 33 + 4714 363 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 34 + 4715 363 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 35 + 4716 363 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 36 + 4717 363 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 37 + 4718 363 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 38 + 4719 363 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 39 + 4720 364 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 40 + 4721 364 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 41 + 4722 364 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 42 + 4723 364 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 43 + 4724 364 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 44 + 4725 364 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 45 + 4726 364 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 46 + 4727 364 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 47 + 4728 364 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 48 + 4729 364 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 49 + 4730 364 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 50 + 4731 364 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 51 + 4732 364 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 52 + 4733 365 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 53 + 4734 365 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 54 + 4735 365 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 55 + 4736 365 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 56 + 4737 365 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 57 + 4738 365 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 58 + 4739 365 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 59 + 4740 365 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 60 + 4741 365 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 61 + 4742 365 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 62 + 4743 365 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 63 + 4744 365 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 64 + 4745 365 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 65 + 4746 366 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 66 + 4747 366 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 67 + 4748 366 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 68 + 4749 366 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 69 + 4750 366 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 70 + 4751 366 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 71 + 4752 366 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 72 + 4753 366 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 73 + 4754 366 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 74 + 4755 366 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 75 + 4756 366 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 76 + 4757 366 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 77 + 4758 366 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 78 + 4759 367 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 79 + 4760 367 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 80 + 4761 367 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 81 + 4762 367 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 82 + 4763 367 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 83 + 4764 367 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 84 + 4765 367 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 85 + 4766 367 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 86 + 4767 367 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 87 + 4768 367 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 88 + 4769 367 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 89 + 4770 367 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 90 + 4771 367 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 91 + 4772 368 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 92 + 4773 368 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 93 + 4774 368 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 94 + 4775 368 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 95 + 4776 368 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 96 + 4777 368 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 97 + 4778 368 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 98 + 4779 368 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 99 + 4780 368 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 100 + 4781 368 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 101 + 4782 368 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 102 + 4783 368 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 103 + 4784 368 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 104 + 4785 369 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 105 + 4786 369 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 106 + 4787 369 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 107 + 4788 369 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 108 + 4789 369 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 109 + 4790 369 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 110 + 4791 369 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 111 + 4792 369 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 112 + 4793 369 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 113 + 4794 369 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 114 + 4795 369 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 115 + 4796 369 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 116 + 4797 369 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 117 + 4798 370 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 118 + 4799 370 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 119 + 4800 370 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 120 + 4801 370 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 121 + 4802 370 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 122 + 4803 370 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 123 + 4804 370 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 124 + 4805 370 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 125 + 4806 370 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 126 + 4807 370 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 127 + 4808 370 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 128 + 4809 370 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 129 + 4810 370 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 130 + 4811 371 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 131 + 4812 371 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 132 + 4813 371 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 133 + 4814 371 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 134 + 4815 371 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 135 + 4816 371 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 136 + 4817 371 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 137 + 4818 371 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 138 + 4819 371 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 139 + 4820 371 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 140 + 4821 371 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 141 + 4822 371 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 142 + 4823 371 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 143 + 4824 372 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 144 + 4825 372 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 145 + 4826 372 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 146 + 4827 372 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 147 + 4828 372 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 148 + 4829 372 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 149 + 4830 372 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 150 + 4831 372 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 151 + 4832 372 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 152 + 4833 372 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 153 + 4834 372 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 154 + 4835 372 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 155 + 4836 372 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 156 + 4837 373 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 1 + 4838 373 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 2 + 4839 373 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 3 + 4840 373 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 4 + 4841 373 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 5 + 4842 373 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 6 + 4843 373 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 7 + 4844 373 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 8 + 4845 373 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 9 + 4846 373 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 10 + 4847 373 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 11 + 4848 373 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 12 + 4849 373 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 13 + 4850 374 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 14 + 4851 374 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 15 + 4852 374 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 16 + 4853 374 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 17 + 4854 374 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 18 + 4855 374 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 19 + 4856 374 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 20 + 4857 374 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 21 + 4858 374 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 22 + 4859 374 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 23 + 4860 374 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 24 + 4861 374 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 25 + 4862 374 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 26 + 4863 375 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 27 + 4864 375 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 28 + 4865 375 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 29 + 4866 375 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 30 + 4867 375 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 31 + 4868 375 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 32 + 4869 375 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 33 + 4870 375 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 34 + 4871 375 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 35 + 4872 375 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 36 + 4873 375 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 37 + 4874 375 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 38 + 4875 375 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 39 + 4876 376 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 40 + 4877 376 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 41 + 4878 376 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 42 + 4879 376 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 43 + 4880 376 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 44 + 4881 376 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 45 + 4882 376 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 46 + 4883 376 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 47 + 4884 376 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 48 + 4885 376 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 49 + 4886 376 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 50 + 4887 376 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 51 + 4888 376 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 52 + 4889 377 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 53 + 4890 377 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 54 + 4891 377 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 55 + 4892 377 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 56 + 4893 377 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 57 + 4894 377 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 58 + 4895 377 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 59 + 4896 377 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 60 + 4897 377 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 61 + 4898 377 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 62 + 4899 377 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 63 + 4900 377 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 64 + 4901 377 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 65 + 4902 378 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 66 + 4903 378 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 67 + 4904 378 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 68 + 4905 378 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 69 + 4906 378 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 70 + 4907 378 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 71 + 4908 378 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 72 + 4909 378 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 73 + 4910 378 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 74 + 4911 378 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 75 + 4912 378 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 76 + 4913 378 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 77 + 4914 378 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 78 + 4915 379 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 79 + 4916 379 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 80 + 4917 379 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 81 + 4918 379 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 82 + 4919 379 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 83 + 4920 379 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 84 + 4921 379 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 85 + 4922 379 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 86 + 4923 379 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 87 + 4924 379 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 88 + 4925 379 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 89 + 4926 379 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 90 + 4927 379 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 91 + 4928 380 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 92 + 4929 380 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 93 + 4930 380 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 94 + 4931 380 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 95 + 4932 380 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 96 + 4933 380 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 97 + 4934 380 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 98 + 4935 380 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 99 + 4936 380 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 100 + 4937 380 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 101 + 4938 380 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 102 + 4939 380 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 103 + 4940 380 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 104 + 4941 381 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 105 + 4942 381 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 106 + 4943 381 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 107 + 4944 381 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 108 + 4945 381 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 109 + 4946 381 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 110 + 4947 381 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 111 + 4948 381 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 112 + 4949 381 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 113 + 4950 381 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 114 + 4951 381 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 115 + 4952 381 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 116 + 4953 381 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 117 + 4954 382 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 118 + 4955 382 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 119 + 4956 382 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 120 + 4957 382 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 121 + 4958 382 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 122 + 4959 382 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 123 + 4960 382 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 124 + 4961 382 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 125 + 4962 382 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 126 + 4963 382 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 127 + 4964 382 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 128 + 4965 382 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 129 + 4966 382 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 130 + 4967 383 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 131 + 4968 383 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 132 + 4969 383 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 133 + 4970 383 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 134 + 4971 383 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 135 + 4972 383 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 136 + 4973 383 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 137 + 4974 383 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 138 + 4975 383 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 139 + 4976 383 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 140 + 4977 383 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 141 + 4978 383 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 142 + 4979 383 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 143 + 4980 384 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 144 + 4981 384 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 145 + 4982 384 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 146 + 4983 384 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 147 + 4984 384 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 148 + 4985 384 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 149 + 4986 384 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 150 + 4987 384 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 151 + 4988 384 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 152 + 4989 384 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 153 + 4990 384 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 154 + 4991 384 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 155 + 4992 384 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 156 + 4993 385 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 1 + 4994 385 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 2 + 4995 385 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 3 + 4996 385 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 4 + 4997 385 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 5 + 4998 385 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 6 + 4999 385 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 7 + 5000 385 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 8 + 5001 385 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 9 + 5002 385 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 10 + 5003 385 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 11 + 5004 385 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 12 + 5005 385 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 13 + 5006 386 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 14 + 5007 386 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 15 + 5008 386 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 16 + 5009 386 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 17 + 5010 386 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 18 + 5011 386 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 19 + 5012 386 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 20 + 5013 386 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 21 + 5014 386 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 22 + 5015 386 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 23 + 5016 386 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 24 + 5017 386 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 25 + 5018 386 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 26 + 5019 387 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 27 + 5020 387 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 28 + 5021 387 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 29 + 5022 387 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 30 + 5023 387 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 31 + 5024 387 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 32 + 5025 387 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 33 + 5026 387 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 34 + 5027 387 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 35 + 5028 387 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 36 + 5029 387 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 37 + 5030 387 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 38 + 5031 387 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 39 + 5032 388 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 40 + 5033 388 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 41 + 5034 388 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 42 + 5035 388 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 43 + 5036 388 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 44 + 5037 388 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 45 + 5038 388 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 46 + 5039 388 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 47 + 5040 388 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 48 + 5041 388 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 49 + 5042 388 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 50 + 5043 388 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 51 + 5044 388 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 52 + 5045 389 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 53 + 5046 389 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 54 + 5047 389 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 55 + 5048 389 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 56 + 5049 389 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 57 + 5050 389 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 58 + 5051 389 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 59 + 5052 389 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 60 + 5053 389 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 61 + 5054 389 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 62 + 5055 389 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 63 + 5056 389 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 64 + 5057 389 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 65 + 5058 390 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 66 + 5059 390 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 67 + 5060 390 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 68 + 5061 390 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 69 + 5062 390 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 70 + 5063 390 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 71 + 5064 390 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 72 + 5065 390 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 73 + 5066 390 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 74 + 5067 390 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 75 + 5068 390 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 76 + 5069 390 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 77 + 5070 390 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 78 + 5071 391 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 79 + 5072 391 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 80 + 5073 391 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 81 + 5074 391 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 82 + 5075 391 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 83 + 5076 391 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 84 + 5077 391 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 85 + 5078 391 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 86 + 5079 391 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 87 + 5080 391 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 88 + 5081 391 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 89 + 5082 391 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 90 + 5083 391 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 91 + 5084 392 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 92 + 5085 392 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 93 + 5086 392 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 94 + 5087 392 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 95 + 5088 392 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 96 + 5089 392 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 97 + 5090 392 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 98 + 5091 392 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 99 + 5092 392 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 100 + 5093 392 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 101 + 5094 392 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 102 + 5095 392 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 103 + 5096 392 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 104 + 5097 393 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 105 + 5098 393 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 106 + 5099 393 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 107 + 5100 393 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 108 + 5101 393 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 109 + 5102 393 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 110 + 5103 393 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 111 + 5104 393 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 112 + 5105 393 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 113 + 5106 393 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 114 + 5107 393 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 115 + 5108 393 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 116 + 5109 393 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 117 + 5110 394 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 118 + 5111 394 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 119 + 5112 394 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 120 + 5113 394 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 121 + 5114 394 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 122 + 5115 394 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 123 + 5116 394 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 124 + 5117 394 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 125 + 5118 394 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 126 + 5119 394 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 127 + 5120 394 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 128 + 5121 394 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 129 + 5122 394 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 130 + 5123 395 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 131 + 5124 395 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 132 + 5125 395 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 133 + 5126 395 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 134 + 5127 395 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 135 + 5128 395 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 136 + 5129 395 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 137 + 5130 395 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 138 + 5131 395 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 139 + 5132 395 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 140 + 5133 395 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 141 + 5134 395 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 142 + 5135 395 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 143 + 5136 396 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 144 + 5137 396 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 145 + 5138 396 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 146 + 5139 396 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 147 + 5140 396 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 148 + 5141 396 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 149 + 5142 396 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 150 + 5143 396 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 151 + 5144 396 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 152 + 5145 396 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 153 + 5146 396 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 154 + 5147 396 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 155 + 5148 396 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 156 + 5149 397 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 1 + 5150 397 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 2 + 5151 397 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 3 + 5152 397 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 4 + 5153 397 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 5 + 5154 397 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 6 + 5155 397 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 7 + 5156 397 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 8 + 5157 397 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 9 + 5158 397 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 10 + 5159 397 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 11 + 5160 397 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 12 + 5161 397 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 13 + 5162 398 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 14 + 5163 398 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 15 + 5164 398 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 16 + 5165 398 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 17 + 5166 398 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 18 + 5167 398 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 19 + 5168 398 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 20 + 5169 398 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 21 + 5170 398 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 22 + 5171 398 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 23 + 5172 398 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 24 + 5173 398 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 25 + 5174 398 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 26 + 5175 399 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 27 + 5176 399 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 28 + 5177 399 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 29 + 5178 399 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 30 + 5179 399 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 31 + 5180 399 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 32 + 5181 399 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 33 + 5182 399 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 34 + 5183 399 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 35 + 5184 399 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 36 + 5185 399 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 37 + 5186 399 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 38 + 5187 399 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 39 + 5188 400 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 40 + 5189 400 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 41 + 5190 400 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 42 + 5191 400 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 43 + 5192 400 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 44 + 5193 400 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 45 + 5194 400 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 46 + 5195 400 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 47 + 5196 400 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 48 + 5197 400 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 49 + 5198 400 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 50 + 5199 400 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 51 + 5200 400 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 52 + 5201 401 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 53 + 5202 401 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 54 + 5203 401 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 55 + 5204 401 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 56 + 5205 401 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 57 + 5206 401 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 58 + 5207 401 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 59 + 5208 401 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 60 + 5209 401 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 61 + 5210 401 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 62 + 5211 401 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 63 + 5212 401 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 64 + 5213 401 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 65 + 5214 402 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 66 + 5215 402 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 67 + 5216 402 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 68 + 5217 402 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 69 + 5218 402 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 70 + 5219 402 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 71 + 5220 402 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 72 + 5221 402 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 73 + 5222 402 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 74 + 5223 402 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 75 + 5224 402 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 76 + 5225 402 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 77 + 5226 402 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 78 + 5227 403 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 79 + 5228 403 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 80 + 5229 403 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 81 + 5230 403 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 82 + 5231 403 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 83 + 5232 403 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 84 + 5233 403 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 85 + 5234 403 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 86 + 5235 403 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 87 + 5236 403 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 88 + 5237 403 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 89 + 5238 403 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 90 + 5239 403 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 91 + 5240 404 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 92 + 5241 404 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 93 + 5242 404 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 94 + 5243 404 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 95 + 5244 404 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 96 + 5245 404 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 97 + 5246 404 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 98 + 5247 404 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 99 + 5248 404 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 100 + 5249 404 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 101 + 5250 404 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 102 + 5251 404 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 103 + 5252 404 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 104 + 5253 405 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 105 + 5254 405 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 106 + 5255 405 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 107 + 5256 405 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 108 + 5257 405 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 109 + 5258 405 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 110 + 5259 405 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 111 + 5260 405 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 112 + 5261 405 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 113 + 5262 405 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 114 + 5263 405 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 115 + 5264 405 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 116 + 5265 405 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 117 + 5266 406 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 118 + 5267 406 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 119 + 5268 406 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 120 + 5269 406 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 121 + 5270 406 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 122 + 5271 406 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 123 + 5272 406 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 124 + 5273 406 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 125 + 5274 406 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 126 + 5275 406 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 127 + 5276 406 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 128 + 5277 406 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 129 + 5278 406 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 130 + 5279 407 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 131 + 5280 407 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 132 + 5281 407 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 133 + 5282 407 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 134 + 5283 407 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 135 + 5284 407 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 136 + 5285 407 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 137 + 5286 407 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 138 + 5287 407 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 139 + 5288 407 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 140 + 5289 407 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 141 + 5290 407 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 142 + 5291 407 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 143 + 5292 408 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 144 + 5293 408 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 145 + 5294 408 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 146 + 5295 408 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 147 + 5296 408 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 148 + 5297 408 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 149 + 5298 408 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 150 + 5299 408 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 151 + 5300 408 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 152 + 5301 408 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 153 + 5302 408 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 154 + 5303 408 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 155 + 5304 408 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 156 + 5305 409 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 1 + 5306 409 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 2 + 5307 409 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 3 + 5308 409 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 4 + 5309 409 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 5 + 5310 409 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 6 + 5311 409 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 7 + 5312 409 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 8 + 5313 409 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 9 + 5314 409 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 10 + 5315 409 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 11 + 5316 409 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 12 + 5317 409 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 13 + 5318 410 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 14 + 5319 410 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 15 + 5320 410 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 16 + 5321 410 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 17 + 5322 410 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 18 + 5323 410 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 19 + 5324 410 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 20 + 5325 410 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 21 + 5326 410 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 22 + 5327 410 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 23 + 5328 410 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 24 + 5329 410 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 25 + 5330 410 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 26 + 5331 411 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 27 + 5332 411 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 28 + 5333 411 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 29 + 5334 411 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 30 + 5335 411 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 31 + 5336 411 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 32 + 5337 411 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 33 + 5338 411 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 34 + 5339 411 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 35 + 5340 411 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 36 + 5341 411 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 37 + 5342 411 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 38 + 5343 411 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 39 + 5344 412 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 40 + 5345 412 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 41 + 5346 412 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 42 + 5347 412 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 43 + 5348 412 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 44 + 5349 412 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 45 + 5350 412 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 46 + 5351 412 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 47 + 5352 412 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 48 + 5353 412 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 49 + 5354 412 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 50 + 5355 412 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 51 + 5356 412 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 52 + 5357 413 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 53 + 5358 413 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 54 + 5359 413 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 55 + 5360 413 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 56 + 5361 413 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 57 + 5362 413 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 58 + 5363 413 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 59 + 5364 413 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 60 + 5365 413 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 61 + 5366 413 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 62 + 5367 413 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 63 + 5368 413 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 64 + 5369 413 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 65 + 5370 414 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 66 + 5371 414 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 67 + 5372 414 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 68 + 5373 414 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 69 + 5374 414 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 70 + 5375 414 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 71 + 5376 414 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 72 + 5377 414 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 73 + 5378 414 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 74 + 5379 414 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 75 + 5380 414 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 76 + 5381 414 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 77 + 5382 414 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 78 + 5383 415 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 79 + 5384 415 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 80 + 5385 415 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 81 + 5386 415 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 82 + 5387 415 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 83 + 5388 415 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 84 + 5389 415 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 85 + 5390 415 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 86 + 5391 415 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 87 + 5392 415 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 88 + 5393 415 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 89 + 5394 415 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 90 + 5395 415 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 91 + 5396 416 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 92 + 5397 416 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 93 + 5398 416 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 94 + 5399 416 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 95 + 5400 416 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 96 + 5401 416 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 97 + 5402 416 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 98 + 5403 416 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 99 + 5404 416 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 100 + 5405 416 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 101 + 5406 416 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 102 + 5407 416 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 103 + 5408 416 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 104 + 5409 417 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 105 + 5410 417 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 106 + 5411 417 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 107 + 5412 417 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 108 + 5413 417 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 109 + 5414 417 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 110 + 5415 417 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 111 + 5416 417 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 112 + 5417 417 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 113 + 5418 417 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 114 + 5419 417 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 115 + 5420 417 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 116 + 5421 417 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 117 + 5422 418 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 118 + 5423 418 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 119 + 5424 418 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 120 + 5425 418 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 121 + 5426 418 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 122 + 5427 418 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 123 + 5428 418 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 124 + 5429 418 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 125 + 5430 418 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 126 + 5431 418 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 127 + 5432 418 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 128 + 5433 418 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 129 + 5434 418 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 130 + 5435 419 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 131 + 5436 419 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 132 + 5437 419 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 133 + 5438 419 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 134 + 5439 419 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 135 + 5440 419 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 136 + 5441 419 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 137 + 5442 419 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 138 + 5443 419 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 139 + 5444 419 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 140 + 5445 419 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 141 + 5446 419 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 142 + 5447 419 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 143 + 5448 420 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 144 + 5449 420 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 145 + 5450 420 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 146 + 5451 420 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 147 + 5452 420 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 148 + 5453 420 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 149 + 5454 420 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 150 + 5455 420 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 151 + 5456 420 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 152 + 5457 420 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 153 + 5458 420 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 154 + 5459 420 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 155 + 5460 420 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 156 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT b/parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT new file mode 100644 index 0000000000000000000000000000000000000000..049176e3dc288180713185d3278cf829134ada6a --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.STRUCT_OUT @@ -0,0 +1,16 @@ + 4.457602528 0.000000000 0.000000000 + 0.000000000 3.152000000 0.000000000 + 0.000000000 0.000000000 30.000000000 + 12 + 1 13 0.499999941 1.000000000 0.000000000 + 1 13 1.000000779 0.500007614 0.000000000 + 1 13 0.333333443 0.500007614 0.080466667 + 1 13 0.833333160 1.000000000 0.080466667 + 1 13 0.666668008 0.500007614 0.160933333 + 1 13 1.166667725 1.000000000 0.160933333 + 1 13 0.499999941 1.000000000 0.241400000 + 1 13 1.000000779 0.500007614 0.241400000 + 1 13 0.333333443 0.500007614 0.321866667 + 1 13 0.833333160 1.000000000 0.321866667 + 1 13 0.666668008 0.500007614 0.402333333 + 1 13 1.166667725 1.000000000 0.402333333 diff --git a/parser/parser-siesta/Al_slab/Al_slab.XV b/parser/parser-siesta/Al_slab/Al_slab.XV new file mode 100644 index 0000000000000000000000000000000000000000..17322c542ff1942b638fb21607c63997d6ca091d --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.XV @@ -0,0 +1,16 @@ + 8.423651308 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 5.956419119 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 0.000000000 56.691806333 0.000000000 0.000000000 0.000000000 + 12 + 1 13 4.211825155 5.956419119 0.000000000 0.000000000 0.000000000 0.000000000 + 1 13 8.423657869 2.978254913 0.000000000 0.000000000 0.000000000 0.000000000 + 1 13 2.807884696 2.978254913 4.561800683 0.000000000 0.000000000 0.000000000 + 1 13 7.019707962 5.956419119 4.561800683 0.000000000 0.000000000 0.000000000 + 1 13 5.615778841 2.978254913 9.123601366 0.000000000 0.000000000 0.000000000 + 1 13 9.827602107 5.956419119 9.123601366 0.000000000 0.000000000 0.000000000 + 1 13 4.211825155 5.956419119 13.685402049 0.000000000 0.000000000 0.000000000 + 1 13 8.423657869 2.978254913 13.685402049 0.000000000 0.000000000 0.000000000 + 1 13 2.807884696 2.978254913 18.247202732 0.000000000 0.000000000 0.000000000 + 1 13 7.019707962 5.956419119 18.247202732 0.000000000 0.000000000 0.000000000 + 1 13 5.615778841 2.978254913 22.809003415 0.000000000 0.000000000 0.000000000 + 1 13 9.827602107 5.956419119 22.809003415 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/Al_slab/Al_slab.alloc b/parser/parser-siesta/Al_slab/Al_slab.alloc new file mode 100644 index 0000000000000000000000000000000000000000..f87a821641e5fc4ed5693bcb927e4b2cd72d06d6 --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.alloc @@ -0,0 +1,33 @@ + + +Allocation summary at 2016/07/07 09:12:07.828 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 0 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + + + +Allocation summary at 2016/07/07 09:12:07.831 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 2 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: +urred after allocating: +In routine: diff --git a/parser/parser-siesta/Al_slab/Al_slab.times b/parser/parser-siesta/Al_slab/Al_slab.times new file mode 100644 index 0000000000000000000000000000000000000000..bad5f1c177e921741aec000cec08b36597fd935c --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.times @@ -0,0 +1,72 @@ + +timer: Number of nodes = 8 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 58.588 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 58.610 1.0000 0.998 +Setup 1 0.000 0.0000 0.425 0.0073 0.994 +IterGeom 1 0.000 0.0000 58.113 0.9915 0.998 +state_init 1 0.000 0.0000 0.291 0.0050 0.968 +hsparse 1 0.000 0.0000 0.017 0.0003 0.810 +overlap 1 0.000 0.0000 0.183 0.0031 0.986 +Setup_H0 1 0.000 0.0000 3.826 0.0653 1.000 +naefs 2 0.000 0.0000 0.002 0.0000 0.624 +MolMec 2 0.000 0.0000 0.001 0.0000 0.125 +kinefsm 2 0.000 0.0000 0.184 0.0031 0.972 +nlefsm 2 0.000 0.0000 1.433 0.0244 0.818 +DHSCF_Init 1 0.000 0.0000 2.724 0.0465 0.935 +DHSCF1 1 0.000 0.0000 0.115 0.0020 0.987 +INITMESH 3 0.000 0.0000 0.212 0.0036 0.493 +DHSCF2 1 0.000 0.0000 2.608 0.0445 0.932 +REMESH 1 0.000 0.0000 0.506 0.0086 0.717 +SPLOAD 2 0.000 0.0000 0.212 0.0036 0.493 +REORD 5 0.000 0.0000 0.001 0.0000 0.624 +PHION 1 0.000 0.0000 1.071 0.0183 0.682 +COMM_BSC 35 0.000 0.0000 0.728 0.0124 0.536 +POISON 17 0.000 0.0000 0.804 0.0137 0.985 +fft 34 0.000 0.0000 0.757 0.0129 0.987 +IterSCF 15 0.000 0.0000 49.745 0.8488 0.998 +setup_H 15 0.000 0.0000 19.843 0.3386 1.000 +DHSCF 16 0.000 0.0000 22.749 0.3881 0.980 +DHSCF3 16 0.000 0.0000 21.141 0.3607 1.000 +rhoofd 16 0.000 0.0000 10.373 0.1770 0.950 +cellXC 16 0.000 0.0000 0.566 0.0097 0.988 +vmat 16 0.000 0.0000 8.671 0.1479 0.997 +compute_dm 15 0.000 0.0000 29.581 0.5047 0.997 +diagon 15 0.000 0.0000 29.344 0.5007 0.997 +c-eigval 555 0.000 0.0000 13.957 0.2381 0.994 +c-buildHS 555 0.000 0.0000 0.172 0.0029 0.653 +cdiag 1110 0.000 0.0000 28.297 0.4828 0.990 +cdiag1 1110 0.000 0.0000 0.865 0.0148 0.790 +cdiag2 1110 0.000 0.0000 3.576 0.0610 0.942 +cdiag3 1110 0.000 0.0000 22.031 0.3759 0.980 +cdiag4 1110 0.000 0.0000 0.643 0.0110 0.895 +c-eigvec 555 0.000 0.0000 14.805 0.2526 0.991 +c-buildD 555 0.000 0.0000 0.526 0.0090 0.833 +MIXER 14 0.000 0.0000 0.033 0.0006 0.909 +WriteDM 15 0.000 0.0000 0.308 0.0053 0.988 +PostSCF 1 0.000 0.0000 4.230 0.0722 1.000 +DHSCF4 1 0.000 0.0000 1.607 0.0274 0.782 +dfscf 1 0.000 0.0000 1.325 0.0226 0.750 +overfsm 1 0.000 0.0000 0.012 0.0002 0.813 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/Al_slab/Al_slab.xml b/parser/parser-siesta/Al_slab/Al_slab.xml new file mode 100644 index 0000000000000000000000000000000000000000..4b35584fa5748c471c71955561573aaf64d252bd --- /dev/null +++ b/parser/parser-siesta/Al_slab/Al_slab.xml @@ -0,0 +1,872 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="Al_slab.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="8f79bdc0-4433-11e6-7500-3995ff39fca8"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="mpiifort"/> + <metadata name="siesta:Flags" content="mpiifort -O2"/> + <metadata name="siesta:StartTime" content="2016-07-07T09-11-09"/> + <metadata name="siesta:Mode" content="Parallel"/> + <metadata name="siesta:Nodes" content=" 8"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="2.414000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="2.414000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="4.828000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="4.828000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="2.228801000000e0" y3="3.152000000000e0" z3="7.242000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="4.457606000000e0" y3="1.576024000000e0" z3="7.242000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="1.485868000000e0" y3="1.576024000000e0" z3="9.656000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="3.714668000000e0" y3="3.152000000000e0" z3="9.656000000000e0" ref="siesta:e001"/> + <atom elementType="Al" x3="2.971741000000e0" y3="1.576024000000e0" z3="1.207000000000e1" ref="siesta:e001"/> + <atom elementType="Al" x3="5.200541000000e0" y3="3.152000000000e0" z3="1.207000000000e1" ref="siesta:e001"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">8.423651307597e0 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 5.956419118745e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.669180633323e1</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">slab</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">Al_slab</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">Al_slab</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">4.000000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">10000</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">5</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-2</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900069268915e-3</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">Single-Point</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">37</scalar> + </property> + <kpoint coords="-2.797117786758e-1 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-1.864745191172e-1 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-9.323725955859e-2 0.000000000000e0 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="3.729490382344e-1 0.000000000000e0 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="-2.797117786758e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-1.864745191172e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-9.323725955859e-2 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="0.000000000000e0 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="9.323725955859e-2 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="1.864745191172e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="2.797117786758e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="3.729490382344e-1 1.318574377894e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-2.797117786758e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-1.864745191172e-1 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-9.323725955859e-2 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="0.000000000000e0 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="9.323725955859e-2 2.637148755788e-1 0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="1.864745191172e-1 2.637148755788e-1 0.000000000000e0" 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0.000000000000e0" weight="3.125000000000e-2"/> + <kpoint coords="-2.797117786758e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="-1.864745191172e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="-9.323725955859e-2 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="0.000000000000e0 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="9.323725955859e-2 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="1.864745191172e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="2.797117786758e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <kpoint coords="3.729490382344e-1 5.274297511576e-1 0.000000000000e0" weight="1.562500000000e-2"/> + <property dictRef="siesta:kcutof"> + <scalar dataType="fpx:real" units="siestaUnits:angstrom">1.260800000000e1</scalar> + </property> + 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title="Pressure of Molecule"> + <scalar dataType="fpx:real" units="siestaUnits:kbar">-1.247954701637e1</scalar> + </property> + </propertyList> + <property dictRef="siesta:dipol" title="Electric dipole"> + <array size="3" dataType="fpx:real" units="siestaUnits:Debye">-5.237653877457e-19 7.407163440654e-19 9.934979043619e-3</array> + </property> + </module> + <metadata name="siesta:EndTime" content="2016-07-07T09-12-07"/> + <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/> +</cml> diff --git a/parser/parser-siesta/Al_slab/BASIS_ENTHALPY b/parser/parser-siesta/Al_slab/BASIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..0887e596deeff38b58859822d08e57d8b142d513 --- /dev/null +++ b/parser/parser-siesta/Al_slab/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -673.236187242295 + The above number is the electronic (free)energy: -681.761151265801 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 46086.6104003404 diff --git a/parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..507a8fc0930ba358d86a15274a163d1291b91a52 --- /dev/null +++ b/parser/parser-siesta/Al_slab/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,5 @@ + -673.236189344944 + The above number is the electronic (free) harris energy: + -681.761153368450 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 46086.6104003404 diff --git a/parser/parser-siesta/Al_slab/CLOCK b/parser/parser-siesta/Al_slab/CLOCK new file mode 100644 index 0000000000000000000000000000000000000000..ffd8ab0e90222b325ecc21f9290882c6ecdf616d --- /dev/null +++ b/parser/parser-siesta/Al_slab/CLOCK @@ -0,0 +1,18 @@ +Start of run 0.000 +-------------- end of scf step 8.155 +-------------- end of scf step 11.448 +-------------- end of scf step 14.731 +-------------- end of scf step 18.033 +-------------- end of scf step 21.329 +-------------- end of scf step 24.617 +-------------- end of scf step 27.906 +-------------- end of scf step 31.197 +-------------- end of scf step 34.494 +-------------- end of scf step 37.797 +-------------- end of scf step 41.099 +-------------- end of scf step 44.395 +-------------- end of scf step 47.685 +-------------- end of scf step 50.976 +-------------- end of scf step 54.276 +--- end of geometry step 58.532 +End of run 58.613 diff --git a/parser/parser-siesta/Al_slab/FORCE_STRESS b/parser/parser-siesta/Al_slab/FORCE_STRESS new file mode 100644 index 0000000000000000000000000000000000000000..db3f16d20b566ab51956b7895072c6b7488a8dce --- /dev/null +++ b/parser/parser-siesta/Al_slab/FORCE_STRESS @@ -0,0 +1,17 @@ + -50.1081267743 + 0.000012357 0.000000001 0.000006360 + 0.000000001 0.000245681 -0.000000007 + 0.000006364 -0.000000007 0.000139049 + 12 + 1 13 0.000967233 0.000001936 0.009368500 Al + 1 13 0.000967764 0.000006021 0.009367009 Al + 1 13 -0.000858092 -0.000009364 0.000199972 Al + 1 13 -0.000860301 0.000002065 0.000201592 Al + 1 13 -0.000361994 -0.000010445 -0.004205095 Al + 1 13 -0.000360988 0.000002068 -0.004204484 Al + 1 13 0.000391772 0.000002064 0.004295990 Al + 1 13 0.000388174 -0.000011670 0.004294442 Al + 1 13 0.000857121 0.000012430 -0.000291726 Al + 1 13 0.000845304 0.000002055 -0.000282972 Al + 1 13 -0.001031012 -0.000007038 -0.009651618 Al + 1 13 -0.001030809 0.000001928 -0.009652011 Al diff --git a/parser/parser-siesta/Al_slab/INPUT_TMP.92399 b/parser/parser-siesta/Al_slab/INPUT_TMP.92399 new file mode 100644 index 0000000000000000000000000000000000000000..06f7e05f5d9599c479cd773bdd7373ffe6ce5e3a --- /dev/null +++ b/parser/parser-siesta/Al_slab/INPUT_TMP.92399 @@ -0,0 +1,68 @@ +SystemName Al_slab # optional change +SystemLabel Al_slab +#******************************************************** +# Specification of atomic species and positions +#******************************************************** +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel +# UNIT CELL +LatticeConstant 1.0 Ang +%block LatticeVectors +4.457602528 0.0 0.0 +0.0 3.152000000 0.0 +0.0 0.0 30 +%endblock LatticeVectors +# ATOMIC POSITIONS +NumberOfAtoms 12 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +%endblock AtomicCoordinatesAndAtomicSpecies +#******************************************************** +# DFT options +#******************************************************** +# Basis set variables +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +%block kgrid_Monkhorst_Pack + 8 0 0 0.0 + 0 8 0 0.0 + 0 0 1 0.0 +%endblock kgrid_Monkhorst_Pack +# General variables +ElectronicTemperature 300 K +MeshCutoff 400. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +# SCF variables +MaxSCFIterations 10000 # Maximum number of SCF iter +DM.MixingWeight 0.01 # optional change +DM.Tolerance 1.0E-4 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon diff --git a/parser/parser-siesta/Al_slab/INPUT_TMP.92923 b/parser/parser-siesta/Al_slab/INPUT_TMP.92923 new file mode 100644 index 0000000000000000000000000000000000000000..101ef40f012ab9d81d2f301c774323d1282aab87 --- /dev/null +++ b/parser/parser-siesta/Al_slab/INPUT_TMP.92923 @@ -0,0 +1,68 @@ +SystemName Al_slab # optional change +SystemLabel Al_slab +#******************************************************** +# Specification of atomic species and positions +#******************************************************** +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel +# UNIT CELL +LatticeConstant 1.0 Ang +%block LatticeVectors +4.457602528 0.0 0.0 +0.0 3.152000000 0.0 +0.0 0.0 30 +%endblock LatticeVectors +# ATOMIC POSITIONS +NumberOfAtoms 12 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +%endblock AtomicCoordinatesAndAtomicSpecies +#******************************************************** +# DFT options +#******************************************************** +# Basis set variables +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +%block kgrid_Monkhorst_Pack + 8 0 0 0.0 + 0 8 0 0.0 + 0 0 1 0.0 +%endblock kgrid_Monkhorst_Pack +# General variables +ElectronicTemperature 300 K +MeshCutoff 400. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +# SCF variables +MaxSCFIterations 10000 # Maximum number of SCF iter +DM.MixingWeight 0.001 # optional change +DM.Tolerance 1.0E-4 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon diff --git a/parser/parser-siesta/Al_slab/INPUT_TMP.95142 b/parser/parser-siesta/Al_slab/INPUT_TMP.95142 new file mode 100644 index 0000000000000000000000000000000000000000..101ef40f012ab9d81d2f301c774323d1282aab87 --- /dev/null +++ b/parser/parser-siesta/Al_slab/INPUT_TMP.95142 @@ -0,0 +1,68 @@ +SystemName Al_slab # optional change +SystemLabel Al_slab +#******************************************************** +# Specification of atomic species and positions +#******************************************************** +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel +# UNIT CELL +LatticeConstant 1.0 Ang +%block LatticeVectors +4.457602528 0.0 0.0 +0.0 3.152000000 0.0 +0.0 0.0 30 +%endblock LatticeVectors +# ATOMIC POSITIONS +NumberOfAtoms 12 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +%endblock AtomicCoordinatesAndAtomicSpecies +#******************************************************** +# DFT options +#******************************************************** +# Basis set variables +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +%block kgrid_Monkhorst_Pack + 8 0 0 0.0 + 0 8 0 0.0 + 0 0 1 0.0 +%endblock kgrid_Monkhorst_Pack +# General variables +ElectronicTemperature 300 K +MeshCutoff 400. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +# SCF variables +MaxSCFIterations 10000 # Maximum number of SCF iter +DM.MixingWeight 0.001 # optional change +DM.Tolerance 1.0E-4 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon diff --git a/parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST b/parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST new file mode 100644 index 0000000000000000000000000000000000000000..da5af6c7932e78f2b05e4a46cafe875662d4429b --- /dev/null +++ b/parser/parser-siesta/Al_slab/NON_TRIMMED_KP_LIST @@ -0,0 +1,41 @@ + 40 + 1 -0.279712 0.000000 0.000000 0.015625 + 2 -0.186475 0.000000 0.000000 0.015625 + 3 -0.093237 0.000000 0.000000 0.015625 + 4 0.000000 0.000000 0.000000 0.015625 + 5 0.093237 0.000000 0.000000 0.015625 + 6 0.186475 0.000000 0.000000 0.015625 + 7 0.279712 0.000000 0.000000 0.015625 + 8 0.372949 0.000000 0.000000 0.015625 + 9 -0.279712 0.131857 0.000000 0.031250 + 10 -0.186475 0.131857 0.000000 0.031250 + 11 -0.093237 0.131857 0.000000 0.031250 + 12 0.000000 0.131857 0.000000 0.031250 + 13 0.093237 0.131857 0.000000 0.031250 + 14 0.186475 0.131857 0.000000 0.031250 + 15 0.279712 0.131857 0.000000 0.031250 + 16 0.372949 0.131857 0.000000 0.031250 + 17 -0.279712 0.263715 0.000000 0.031250 + 18 -0.186475 0.263715 0.000000 0.031250 + 19 -0.093237 0.263715 0.000000 0.031250 + 20 0.000000 0.263715 0.000000 0.031250 + 21 0.093237 0.263715 0.000000 0.031250 + 22 0.186475 0.263715 0.000000 0.031250 + 23 0.279712 0.263715 0.000000 0.031250 + 24 0.372949 0.263715 0.000000 0.031250 + 25 -0.279712 0.395572 0.000000 0.031250 + 26 -0.186475 0.395572 0.000000 0.031250 + 27 -0.093237 0.395572 0.000000 0.031250 + 28 0.000000 0.395572 0.000000 0.031250 + 29 0.093237 0.395572 0.000000 0.031250 + 30 0.186475 0.395572 0.000000 0.031250 + 31 0.279712 0.395572 0.000000 0.031250 + 32 0.372949 0.395572 0.000000 0.031250 + 33 -0.279712 0.527430 0.000000 0.015625 + 34 -0.186475 0.527430 0.000000 0.015625 + 35 -0.093237 0.527430 0.000000 0.015625 + 36 0.000000 0.527430 0.000000 0.015625 + 37 0.093237 0.527430 0.000000 0.015625 + 38 0.186475 0.527430 0.000000 0.015625 + 39 0.279712 0.527430 0.000000 0.015625 + 40 0.372949 0.527430 0.000000 0.015625 diff --git a/parser/parser-siesta/Al_slab/OCCS b/parser/parser-siesta/Al_slab/OCCS new file mode 100644 index 0000000000000000000000000000000000000000..1bb1209ebef3482f8e3605d055ba7130b401c582 --- /dev/null +++ b/parser/parser-siesta/Al_slab/OCCS @@ -0,0 +1,37 @@ + 1 1 0.03125000 15 + 2 1 0.03125000 17 + 3 1 0.03125000 18 + 4 1 0.01562500 19 + 5 1 0.01562500 16 + 6 1 0.03125000 15 + 7 1 0.03125000 16 + 8 1 0.03125000 19 + 9 1 0.03125000 21 + 10 1 0.03125000 19 + 11 1 0.03125000 16 + 12 1 0.03125000 15 + 13 1 0.03125000 16 + 14 1 0.03125000 21 + 15 1 0.03125000 18 + 16 1 0.03125000 20 + 17 1 0.03125000 20 + 18 1 0.03125000 20 + 19 1 0.03125000 18 + 20 1 0.03125000 21 + 21 1 0.03125000 20 + 22 1 0.03125000 22 + 23 1 0.03125000 23 + 24 1 0.03125000 21 + 25 1 0.03125000 21 + 26 1 0.03125000 21 + 27 1 0.03125000 23 + 28 1 0.03125000 22 + 29 1 0.03125000 24 + 30 1 0.01562500 24 + 31 1 0.01562500 24 + 32 1 0.01562500 22 + 33 1 0.01562500 22 + 34 1 0.01562500 22 + 35 1 0.01562500 24 + 36 1 0.01562500 24 + 37 1 0.01562500 24 diff --git a/parser/parser-siesta/Al_slab/TIMES b/parser/parser-siesta/Al_slab/TIMES new file mode 100644 index 0000000000000000000000000000000000000000..3ed1d4532bc46eda232f181d070388b2ca66691b --- /dev/null +++ b/parser/parser-siesta/Al_slab/TIMES @@ -0,0 +1,72 @@ + +timer: Number of nodes = 8 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 58.588 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 58.610 1.0000 0.998 +Setup 1 0.000 0.0000 0.425 0.0073 0.994 +IterGeom 1 0.000 0.0000 58.113 0.9915 0.998 +state_init 1 0.000 0.0000 0.291 0.0050 0.968 +hsparse 1 0.000 0.0000 0.017 0.0003 0.810 +overlap 1 0.000 0.0000 0.183 0.0031 0.986 +Setup_H0 1 0.000 0.0000 3.826 0.0653 1.000 +naefs 2 0.000 0.0000 0.002 0.0000 0.624 +MolMec 2 0.000 0.0000 0.001 0.0000 0.125 +kinefsm 2 0.000 0.0000 0.184 0.0031 0.972 +nlefsm 2 0.000 0.0000 1.433 0.0244 0.818 +DHSCF_Init 1 0.000 0.0000 2.724 0.0465 0.935 +DHSCF1 1 0.000 0.0000 0.115 0.0020 0.987 +INITMESH 3 0.000 0.0000 0.212 0.0036 0.493 +DHSCF2 1 0.000 0.0000 2.608 0.0445 0.932 +REMESH 1 0.000 0.0000 0.506 0.0086 0.717 +SPLOAD 2 0.000 0.0000 0.212 0.0036 0.493 +REORD 5 0.000 0.0000 0.001 0.0000 0.624 +PHION 1 0.000 0.0000 1.071 0.0183 0.682 +COMM_BSC 35 0.000 0.0000 0.728 0.0124 0.536 +POISON 17 0.000 0.0000 0.804 0.0137 0.985 +fft 34 0.000 0.0000 0.757 0.0129 0.987 +IterSCF 15 0.000 0.0000 49.745 0.8488 0.998 +setup_H 15 0.000 0.0000 19.843 0.3386 1.000 +DHSCF 16 0.000 0.0000 22.749 0.3881 0.980 +DHSCF3 16 0.000 0.0000 21.141 0.3607 1.000 +rhoofd 16 0.000 0.0000 10.373 0.1770 0.950 +cellXC 16 0.000 0.0000 0.566 0.0097 0.988 +vmat 16 0.000 0.0000 8.671 0.1479 0.997 +compute_dm 15 0.000 0.0000 29.581 0.5047 0.997 +diagon 15 0.000 0.0000 29.344 0.5007 0.997 +c-eigval 555 0.000 0.0000 13.957 0.2381 0.994 +c-buildHS 555 0.000 0.0000 0.172 0.0029 0.653 +cdiag 1110 0.000 0.0000 28.297 0.4828 0.990 +cdiag1 1110 0.000 0.0000 0.865 0.0148 0.790 +cdiag2 1110 0.000 0.0000 3.576 0.0610 0.942 +cdiag3 1110 0.000 0.0000 22.031 0.3759 0.980 +cdiag4 1110 0.000 0.0000 0.643 0.0110 0.895 +c-eigvec 555 0.000 0.0000 14.805 0.2526 0.991 +c-buildD 555 0.000 0.0000 0.526 0.0090 0.833 +MIXER 14 0.000 0.0000 0.033 0.0006 0.909 +WriteDM 15 0.000 0.0000 0.308 0.0053 0.988 +PostSCF 1 0.000 0.0000 4.230 0.0722 1.000 +DHSCF4 1 0.000 0.0000 1.607 0.0274 0.782 +dfscf 1 0.000 0.0000 1.325 0.0226 0.750 +overfsm 1 0.000 0.0000 0.012 0.0002 0.813 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/Al_slab/err.out.log b/parser/parser-siesta/Al_slab/err.out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Al_slab/fdf-92462.log b/parser/parser-siesta/Al_slab/fdf-92462.log new file mode 100644 index 0000000000000000000000000000000000000000..ce0db5497695bd238ab4b04351746a0806a18698 --- /dev/null +++ b/parser/parser-siesta/Al_slab/fdf-92462.log @@ -0,0 +1,319 @@ +SystemName Al_slab +SystemLabel Al_slab +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional LDA +xc.authors CA +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize standard # default value +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 1 +%block Chemical_species_label + 1 13 Al +%endblock Chemical_species_label +%block PAO.Basis + Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +Vna.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +%block LatticeVectors +%block LatticeVectors + 4.457602528 0.0 0.0 + 0.0 3.152000000 0.0 + 0.0 0.0 30 +AtomicCoordinatesFormat Ang +NumberOfAtoms 12 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun none # default value +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol F # default value +SpinPolarized F # default value +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar F # default value +WriteMullikenPop 0 # default value +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 400.0000000 Ry +# above item originally: MeshCutoff 400.0000000 Ry +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 10000 +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 5 +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.1000000000E-01 +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-03 +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +UseSaveData F # default value +DM.UseSaveDM T +NeglNonOverlapInt F # default value +SolutionMethod diagon +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1900069269E-02 Ry +# above item originally: ElectronicTemperature 300.0000000 K +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F # default value +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg # default value +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 0 # default value +MD.MaxCGDispl 0.2000000000 Bohr # default value +MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 12 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces F # default value +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F # default value +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep F # default value +WriteMDhistory F # default value +WriteMDXmol T # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho F # default value +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential F # default value +SaveNeutralAtomPotential F # default value +SaveTotalPotential F # default value +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 2 # default value +blocksize 20 # default value +NumberOfEigenStates 156 # default value +TimeReversalSymmetryForKpoints T # default value +%block kgrid_Monkhorst_Pack + 8 0 0 0.0 + 0 8 0 0.0 + 0 0 1 0.0 +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat Ang +AtomCoorFormatOut Ang # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +%block LatticeVectors +%block LatticeVectors + 4.457602528 0.0 0.0 + 0.0 3.152000000 0.0 + 0.0 0.0 30 +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +SlabDipoleCorrection F # default value +Diag.ParallelOverK F # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +%block LatticeVectors +%block LatticeVectors + 4.457602528 0.0 0.0 + 0.0 3.152000000 0.0 + 0.0 0.0 30 +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol F # default value +WriteCoorCerius F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/parser/parser-siesta/Al_slab/fdf-95205.log b/parser/parser-siesta/Al_slab/fdf-95205.log new file mode 100644 index 0000000000000000000000000000000000000000..31f63136ed58fa2dcc0db61100b4c6ecf65f27ad --- /dev/null +++ b/parser/parser-siesta/Al_slab/fdf-95205.log @@ -0,0 +1,504 @@ +SystemName Al_slab +SystemLabel Al_slab +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional LDA +xc.authors CA +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize standard # default value +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 1 +%block Chemical_species_label + 1 13 Al +%endblock Chemical_species_label +%block PAO.Basis + Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +Vna.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +%block LatticeVectors +%block LatticeVectors + 4.457602528 0.0 0.0 + 0.0 3.152000000 0.0 + 0.0 0.0 30 +AtomicCoordinatesFormat Ang +NumberOfAtoms 12 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun none # default value +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # 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default value +DM.MixingWeight 0.1000000000E-02 +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-03 +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +UseSaveData F # default value +DM.UseSaveDM T +NeglNonOverlapInt F # default value +SolutionMethod diagon +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1900069269E-02 Ry +# above item originally: ElectronicTemperature 300.0000000 K +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F # default value +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg # default value +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 0 # default value +MD.MaxCGDispl 0.2000000000 Bohr # default value +MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 12 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces F # default value +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F # default value +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep F # default value +WriteMDhistory F # default value +WriteMDXmol T # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho F # default value +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential F # default value +SaveNeutralAtomPotential F # default value +SaveTotalPotential F # default value +SaveIonicCharge F # 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default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +%block LatticeVectors +%block LatticeVectors + 4.457602528 0.0 0.0 + 0.0 3.152000000 0.0 + 0.0 0.0 30 +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +SlabDipoleCorrection F # default value +Diag.ParallelOverK F # default value +LatticeConstant 1.889726878 Bohr +# above item originally: LatticeConstant 1.000000000 Ang +%block LatticeVectors +%block LatticeVectors + 4.457602528 0.0 0.0 + 0.0 3.152000000 0.0 + 0.0 0.0 30 +Diag.AllInOne F # 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default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value diff --git a/parser/parser-siesta/Al_slab/input.fdf b/parser/parser-siesta/Al_slab/input.fdf new file mode 100644 index 0000000000000000000000000000000000000000..c0276766e1f9f384581a6117930817490b20387c --- /dev/null +++ b/parser/parser-siesta/Al_slab/input.fdf @@ -0,0 +1,90 @@ +SystemName Al_slab # optional change +SystemLabel Al_slab + +#******************************************************** +# Specification of atomic species and positions +#******************************************************** + +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel + +# UNIT CELL +LatticeConstant 1.0 Ang +%block LatticeVectors +4.457602528 0.0 0.0 +0.0 3.152000000 0.0 +0.0 0.0 30 +%endblock LatticeVectors + +# ATOMIC POSITIONS +NumberOfAtoms 12 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +%endblock AtomicCoordinatesAndAtomicSpecies + + + +#******************************************************** +# DFT options +#******************************************************** + +# Basis set variables + +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis + + + +%block kgrid_Monkhorst_Pack + 8 0 0 0.0 + 0 8 0 0.0 + 0 0 1 0.0 +%endblock kgrid_Monkhorst_Pack + + + +# General variables +ElectronicTemperature 300 K +MeshCutoff 400. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA + + +# SCF variables + + +MaxSCFIterations 10000 # Maximum number of SCF iter +DM.MixingWeight 0.01 # optional change +DM.Tolerance 1.0E-4 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon + + + \ No newline at end of file diff --git a/parser/parser-siesta/Al_slab/out b/parser/parser-siesta/Al_slab/out new file mode 100644 index 0000000000000000000000000000000000000000..1a9fa81a792e5cc9860c109de34d8b8c4ae94881 --- /dev/null +++ b/parser/parser-siesta/Al_slab/out @@ -0,0 +1,543 @@ +Siesta Version: siesta-4.0--500 +Architecture : mpiifort +Compiler flags: mpiifort -O2 +PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +PARALLEL version + +* Running on 8 nodes in parallel +>> Start of run: 7-JUL-2016 9:11:09 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +SystemName Al_slab # optional change +SystemLabel Al_slab +#******************************************************** +# Specification of atomic species and positions +#******************************************************** +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel +# UNIT CELL +LatticeConstant 1.0 Ang +%block LatticeVectors +4.457602528 0.0 0.0 +0.0 3.152000000 0.0 +0.0 0.0 30 +%endblock LatticeVectors +# ATOMIC POSITIONS +NumberOfAtoms 12 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 2.228801000 3.152000000 0.0 1 + 4.457606000 1.576024000 0.0 1 + 1.485868000 1.576024000 2.414 1 + 3.714668000 3.152000000 2.414 1 + 2.971741000 1.576024000 4.828 1 + 5.200541000 3.152000000 4.828 1 + 2.228801000 3.152000000 7.242 1 + 4.457606000 1.576024000 7.242 1 + 1.485868000 1.576024000 9.656 1 + 3.714668000 3.152000000 9.656 1 + 2.971741000 1.576024000 12.07 1 + 5.200541000 3.152000000 12.07 1 +%endblock AtomicCoordinatesAndAtomicSpecies +#******************************************************** +# DFT options +#******************************************************** +# Basis set variables +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +%block kgrid_Monkhorst_Pack + 8 0 0 0.0 + 0 8 0 0.0 + 0 0 1 0.0 +%endblock kgrid_Monkhorst_Pack +# General variables +ElectronicTemperature 300 K +MeshCutoff 400. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +# SCF variables +MaxSCFIterations 10000 # Maximum number of SCF iter +DM.MixingWeight 0.01 # optional change +DM.Tolerance 1.0E-4 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: Al_slab +reinit: ----------------------------------------------------------------------- +reinit: System Label: Al_slab +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: Al Atomic number: 13 +Ground state valence configuration: 3s02 3p01 +Reading pseudopotential information in formatted form from Al.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +3s( 2.00) rc: 2.28 +3p( 1.00) rc: 2.17 +3d( 0.00) rc: 2.06 +4f( 0.00) rc: 2.17 +For Al, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + +<basis_specs> +=============================================================================== +Al Z= 13 Mass= 26.980 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.8590 4.5130 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.8090 5.0900 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.1760 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for Al (Z = 13) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 3.00000 + +xc_check: Exchange-correlation functional: +xc_check: Ceperley-Alder +V l=0 = -2*Zval/r beyond r= 2.9966 +V l=1 = -2*Zval/r beyond r= 2.9966 +V l=2 = -2*Zval/r beyond r= 2.9966 +V l=3 = -2*Zval/r beyond r= 2.9966 +All V_l potentials equal beyond r= 2.2478 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.9966 +Using large-core scheme for Vlocal + +atom: Estimated core radius 2.99663 + +atom: Including non-local core corrections could be a good idea +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.27066 +atom: Maximum radius for r*vlocal+2*Zval: 3.03432 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 2.333733 el= -0.575560 Ekb= 3.112439 kbcos= 0.285856 + l= 1 rc= 2.333733 el= -0.205049 Ekb= 0.856547 kbcos= 0.282312 + l= 2 rc= 2.333733 el= 0.002316 Ekb= -2.199561 kbcos= -0.056888 + l= 3 rc= 2.333733 el= 0.003408 Ekb= -0.701910 kbcos= -0.008920 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 3s + + izeta = 1 + lambda = 1.000000 + rc = 5.959691 + energy = -0.562953 + kinetic = 0.402207 + potential(screened) = -0.965161 + potential(ionic) = -2.469067 + + izeta = 2 + rmatch = 4.526769 + splitnorm = 0.301379 + energy = -0.399723 + kinetic = 0.780334 + potential(screened) = -1.180058 + potential(ionic) = -2.774836 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 3p + + izeta = 1 + lambda = 1.000000 + rc = 6.924204 + energy = -0.181195 + kinetic = 0.632349 + potential(screened) = -0.813544 + potential(ionic) = -2.182512 + + izeta = 2 + rmatch = 5.129527 + splitnorm = 0.281120 + energy = -0.034644 + kinetic = 1.076167 + potential(screened) = -1.110812 + potential(ionic) = -2.637837 + +SPLIT: Orbitals with angular momentum L= 2 + +SPLIT: Basis orbitals for state 3d + + izeta = 1 + lambda = 1.000000 + rc = 5.259387 + energy = 0.476211 + kinetic = 1.435804 + potential(screened) = -0.959593 + potential(ionic) = -2.341559 +atom: Total number of Sankey-type orbitals: 13 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 3s( 2.00) + 3p( 1.00) + 3d( 0.00) +Vna: chval, zval: 3.00000 3.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.924204 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 13 Al # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.960 4.527 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.924 5.130 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.259 + 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 4.21183 5.95642 0.00000 1 1 +siesta: 8.42366 2.97825 0.00000 1 2 +siesta: 2.80788 2.97825 4.56180 1 3 +siesta: 7.01971 5.95642 4.56180 1 4 +siesta: 5.61578 2.97825 9.12360 1 5 +siesta: 9.82760 5.95642 9.12360 1 6 +siesta: 4.21183 5.95642 13.68540 1 7 +siesta: 8.42366 2.97825 13.68540 1 8 +siesta: 2.80788 2.97825 18.24720 1 9 +siesta: 7.01971 5.95642 18.24720 1 10 +siesta: 5.61578 2.97825 22.80900 1 11 +siesta: 9.82760 5.95642 22.80900 1 12 + +siesta: System type = slab + +initatomlists: Number of atoms, orbitals, and projectors: 12 156 192 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = F +redata: Number of spin components = 1 +redata: Long output = F +redata: Number of Atomic Species = 1 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = NO +redata: Mesh Cutoff = 400.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 10000 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Performing Pulay mixing using = 5 iterations +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.0100 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.000100 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0019 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +redata: *********************************************************************** +Total number of electrons: 36.000000 +Total ionic charge: 36.000000 + +* ProcessorY, Blocksize: 2 20 + + +* Orbital distribution balance (max,min): 20 16 + +k-point displ. along 1 input, could be: 0.00 0.50 +k-point displ. along 2 input, could be: 0.00 0.50 + Kpoints in: 40 . Kpoints trimmed: 37 + +siesta: k-grid: Number of k-points = 37 +siesta: k-grid: Cutoff (effective) = 12.608 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 8 0 0 0.000 +siesta: k-grid: 0 8 0 0.000 +siesta: k-grid: 0 0 1 0.000 +Naive supercell factors: 5 7 1 + +superc: Internal auxiliary supercell: 5 x 7 x 1 = 35 +superc: Number of atoms, orbitals, and projectors: 420 5460 6720 + + ==================================== + Single-point calculation + ==================================== + +superc: Internal auxiliary supercell: 5 x 7 x 1 = 35 +superc: Number of atoms, orbitals, and projectors: 420 5460 6720 + +outcell: Unit cell vectors (Ang): + 4.457603 0.000000 0.000000 + 0.000000 3.152000 0.000000 + 0.000000 0.000000 30.000000 + +outcell: Cell vector modules (Ang) : 4.457603 3.152000 30.000000 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 421.5109 +New_DM. Step: 1 +Initializing Density Matrix... + +iodm: Reading Density Matrix from files +New grid distribution: 1 + 1 1: 27 1: 10 1: 48 + 2 1: 27 1: 10 49: 96 + 3 1: 27 1: 10 97: 144 + 4 1: 27 1: 10 145: 192 + 5 1: 27 11: 20 1: 48 + 6 1: 27 11: 20 49: 96 + 7 1: 27 11: 20 97: 144 + 8 1: 27 11: 20 145: 192 + +InitMesh: MESH = 54 x 40 x 384 = 829440 +InitMesh: (bp) = 27 x 20 x 192 = 103680 +InitMesh: Mesh cutoff (required, used) = 400.000 405.589 Ry +ExtMesh (bp) on 0 = 119 x 106 x 144 = 1816416 +New grid distribution: 2 + 1 1: 27 1: 20 33: 43 + 2 1: 27 1: 20 65: 75 + 3 1: 27 1: 20 76: 192 + 4 1: 27 1: 20 13: 22 + 5 1: 27 1: 20 1: 12 + 6 1: 27 1: 20 44: 54 + 7 1: 27 1: 20 55: 64 + 8 1: 27 1: 20 23: 32 +New grid distribution: 3 + 1 1: 27 1: 20 1: 16 + 2 1: 27 1: 20 32: 46 + 3 1: 27 1: 20 93: 177 + 4 1: 27 1: 20 178: 192 + 5 1: 27 1: 20 78: 92 + 6 1: 27 1: 20 62: 77 + 7 1: 27 1: 20 47: 61 + 8 1: 27 1: 20 17: 31 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 119 x 116 x 107 = 1477028 +PhiOnMesh: Number of (b)points on node 0 = 5940 +PhiOnMesh: nlist on node 0 = 559893 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -295.625301 +siesta: Eions = 1065.907707 +siesta: Ena = 269.128700 +siesta: Ekin = 265.232774 +siesta: Enl = 77.082988 +siesta: DEna = 27.952983 +siesta: DUscf = 1.112664 +siesta: DUext = 0.000000 +siesta: Exc = -256.195036 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -681.751454 +siesta: Etot = -681.592634 +siesta: FreeEng = -681.602693 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -681.7515 -681.5926 -681.6027 0.00412 -3.9281 +timer: Routine,Calls,Time,% = IterSCF 1 3.481 43.74 + scf: 2 -681.8447 -681.7482 -681.7588 0.03125 -3.9414 + scf: 3 -681.7513 -681.6036 -681.6137 0.00399 -3.9291 + scf: 4 -681.7513 -681.6440 -681.6540 0.00378 -3.9317 + scf: 5 -681.7516 -681.6704 -681.6804 0.00329 -3.9323 + scf: 6 -681.7513 -681.7249 -681.7349 0.00096 -3.9188 + scf: 7 -681.7513 -681.7293 -681.7393 0.00097 -3.9190 + scf: 8 -681.7512 -681.7368 -681.7467 0.00052 -3.9211 + scf: 9 -681.7512 -681.7377 -681.7477 0.00051 -3.9215 + scf: 10 -681.7512 -681.7468 -681.7568 0.00027 -3.9231 + scf: 11 -681.7511 -681.7487 -681.7587 0.00022 -3.9239 + scf: 12 -681.7511 -681.7467 -681.7567 0.00017 -3.9241 + scf: 13 -681.7511 -681.7465 -681.7565 0.00016 -3.9240 + scf: 14 -681.7511 -681.7468 -681.7568 0.00014 -3.9238 + scf: 15 -681.7511 -681.7477 -681.7577 0.00009 -3.9237 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00009260 +SCF cycle converged after 15 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -681.7511 + +siesta: E_KS - E_eggbox = -681.7511 + +siesta: Atomic forces (eV/Ang): +---------------------------------------- + Tot -0.002207 -0.000204 -0.014409 +---------------------------------------- + Max 0.248165 + Res 0.090073 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.248165 constrained + +Stress-tensor-Voigt (kbar): 1.82 36.14 20.46 0.00 -0.00 0.94 +(Free)E + p*V (eV/cell) -686.8838 +Target enthalpy (eV/cell) -681.7612 + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -295.502743 +siesta: Eions = 1065.907707 +siesta: Ena = 269.128700 +siesta: Ekin = 265.084492 +siesta: Enl = 77.300220 +siesta: DEna = 27.749998 +siesta: DUscf = 1.099861 +siesta: DUext = 0.000000 +siesta: Exc = -256.206703 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -681.751140 +siesta: Etot = -681.751138 +siesta: FreeEng = -681.761151 + +siesta: Final energy (eV): +siesta: Band Struct. = -295.502743 +siesta: Kinetic = 265.084492 +siesta: Hartree = 5522.614768 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -256.206703 +siesta: Ion-electron = -11272.040464 +siesta: Ion-ion = 5058.796769 +siesta: Ekinion = 0.000000 +siesta: Total = -681.751138 + +siesta: Atomic forces (eV/Ang): +siesta: 1 0.024869 0.000050 0.240876 +siesta: 2 0.024882 0.000155 0.240837 +siesta: 3 -0.022063 -0.000241 0.005142 +siesta: 4 -0.022119 0.000053 0.005183 +siesta: 5 -0.009307 -0.000269 -0.108118 +siesta: 6 -0.009281 0.000053 -0.108103 +siesta: 7 0.010073 0.000053 0.110455 +siesta: 8 0.009980 -0.000300 0.110415 +siesta: 9 0.022038 0.000320 -0.007501 +siesta: 10 0.021734 0.000053 -0.007276 +siesta: 11 -0.026509 -0.000181 -0.248155 +siesta: 12 -0.026503 0.000050 -0.248165 +siesta: ---------------------------------------- +siesta: Tot -0.002207 -0.000204 -0.014409 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: 0.001135 0.000000 0.000584 +siesta: 0.000000 0.022558 -0.000001 +siesta: 0.000584 -0.000001 0.012767 + +siesta: Cell volume = 421.510895 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: -0.00013236 -0.00008483 Ry/Bohr**3 +siesta: -0.01215306 -0.00778904 eV/Ang**3 +siesta: -19.47155480 -12.47954702 kBar +(Free)E+ p_basis*V_orbitals = -673.236187 +(Free)Eharris+ p_basis*V_orbitals = -673.236189 + +siesta: Electric dipole (a.u.) = -0.000000 0.000000 0.003909 +siesta: Electric dipole (Debye) = -0.000000 0.000000 0.009935 +>> End of run: 7-JUL-2016 9:12:07 diff --git a/parser/parser-siesta/Al_slab/out.log b/parser/parser-siesta/Al_slab/out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Al_uc/0_NORMAL_EXIT b/parser/parser-siesta/Al_uc/0_NORMAL_EXIT new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Al_uc/Al.BONDS b/parser/parser-siesta/Al_uc/Al.BONDS new file mode 100644 index 0000000000000000000000000000000000000000..a10e3b83665562cc9aa5c1393ac8bf4b1cdf7ac2 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.BONDS @@ -0,0 +1,13 @@ +Neighbors of: 1 Al at: 0.0000 0.0000 0.0000 + 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 -3.8533 + 1 Al 2.8837 Ang. Really at: -3.8533 -3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 3.8533 + 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 -3.8533 + 1 Al 2.8837 Ang. Really at: 3.8533 -3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 3.8533 + 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 -3.8533 + 1 Al 2.8837 Ang. Really at: 3.8533 3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 3.8533 + 1 Al 2.8837 Ang. Really at: -3.8533 3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 3.8533 + 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 -3.8533 diff --git a/parser/parser-siesta/Al_uc/Al.BONDS_FINAL b/parser/parser-siesta/Al_uc/Al.BONDS_FINAL new file mode 100644 index 0000000000000000000000000000000000000000..a10e3b83665562cc9aa5c1393ac8bf4b1cdf7ac2 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.BONDS_FINAL @@ -0,0 +1,13 @@ +Neighbors of: 1 Al at: 0.0000 0.0000 0.0000 + 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 -3.8533 + 1 Al 2.8837 Ang. Really at: -3.8533 -3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 3.8533 + 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 -3.8533 + 1 Al 2.8837 Ang. Really at: 3.8533 -3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: 3.8533 0.0000 3.8533 + 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 -3.8533 + 1 Al 2.8837 Ang. Really at: 3.8533 3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: -3.8533 0.0000 3.8533 + 1 Al 2.8837 Ang. Really at: -3.8533 3.8533 0.0000 + 1 Al 2.8837 Ang. Really at: 0.0000 3.8533 3.8533 + 1 Al 2.8837 Ang. Really at: 0.0000 -3.8533 -3.8533 diff --git a/parser/parser-siesta/Al_uc/Al.DM b/parser/parser-siesta/Al_uc/Al.DM new file mode 100644 index 0000000000000000000000000000000000000000..3f3c8efb641377752428fb2ce30306ff7405095a Binary files /dev/null and b/parser/parser-siesta/Al_uc/Al.DM differ diff --git a/parser/parser-siesta/Al_uc/Al.EIG b/parser/parser-siesta/Al_uc/Al.EIG new file mode 100644 index 0000000000000000000000000000000000000000..52c3d648ca048beb3676c079d4c2004b82263219 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.EIG @@ -0,0 +1,266 @@ + -3.9412 + 13 1 132 + 1 -11.35684 0.06207 1.97143 1.97143 2.09658 5.38636 21.55637 21.87729 21.87729 49.18159 + 70.64163 70.64165 79.32487 + 2 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 3 -12.33233 -3.71814 6.21830 6.21830 8.92170 8.92170 10.93220 17.98339 17.98339 26.59701 + 56.25979 68.26509 68.26509 + 4 -10.64280 -4.94758 0.81601 5.18955 7.34699 10.59518 13.83081 16.50997 19.58467 32.33602 + 52.32552 68.04117 94.23162 + 5 -7.49996 -5.31930 -3.93245 2.82590 4.79218 14.45763 16.18070 17.37809 17.84498 42.42380 + 64.08208 64.48360 110.74748 + 6 -8.75334 -3.16652 -2.80420 1.75146 3.47754 8.41941 18.54725 21.75067 26.11970 49.10075 + 53.96654 56.68718 100.40301 + 7 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 8 -14.27980 4.60447 4.60447 5.16553 7.37181 8.73603 14.65632 14.65632 17.21523 27.99385 + 63.32139 69.14255 69.14256 + 9 -14.52663 2.44202 6.88512 6.88512 11.11971 11.28759 11.28759 13.62579 13.62579 28.94387 + 52.72953 57.97099 57.97099 + 10 -13.30453 0.22848 1.60083 7.83831 10.28760 10.52278 11.24144 12.52606 17.02003 37.67253 + 42.20222 52.60124 87.58235 + 11 -10.64280 -4.94758 0.81601 5.18955 7.34699 10.59518 13.83081 16.50997 19.58467 32.33602 + 52.32552 68.04117 94.23162 + 12 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24724 + 13 -12.33233 -3.71814 6.21830 6.21830 8.92170 8.92170 10.93220 17.98339 17.98339 26.59701 + 56.25979 68.26509 68.26509 + 14 -14.52663 2.44202 6.88512 6.88512 11.11971 11.28759 11.28759 13.62579 13.62579 28.94387 + 52.72953 57.97099 57.97099 + 15 -15.25167 8.38489 8.38489 8.38489 9.29108 9.29108 9.29108 15.78231 15.78231 30.52945 + 44.66404 44.66404 44.66404 + 16 -8.78327 -8.63919 6.61168 6.61168 7.33421 7.33421 10.79388 15.78129 23.80484 23.80484 + 43.75966 43.75966 64.59516 + 17 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24724 + 18 -8.75334 -3.16652 -2.80420 1.75146 3.47754 8.41941 18.54725 21.75067 26.11970 49.10075 + 53.96654 56.68718 100.40301 + 19 -8.75334 -3.16652 -2.80420 1.75146 3.47754 8.41941 18.54725 21.75067 26.11970 49.10075 + 53.96654 56.68718 100.40301 + 20 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24724 + 21 -8.78327 -8.63919 6.61168 6.61168 7.33421 7.33421 10.79388 15.78129 23.80484 23.80484 + 43.75966 43.75966 64.59516 + 22 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24724 + 23 -8.75334 -3.16652 -2.80420 1.75146 3.47754 8.41941 18.54725 21.75067 26.11970 49.10075 + 53.96654 56.68718 100.40301 + 24 -7.16504 -5.79907 1.10468 1.10468 1.15587 4.62931 26.03246 28.15564 28.15564 45.83748 + 45.83748 50.16013 65.74618 + 25 -8.75334 -3.16652 -2.80420 1.75146 3.47754 8.41941 18.54725 21.75067 26.11970 49.10075 + 53.96654 56.68718 100.40301 + 26 -10.40457 -2.54590 -1.16497 0.98918 8.53707 9.88885 12.27521 20.41264 21.56457 36.00567 + 57.13819 62.58886 105.05833 + 27 -10.64280 -4.94758 0.81601 5.18955 7.34699 10.59518 13.83081 16.50997 19.58467 32.33602 + 52.32552 68.04117 94.23162 + 28 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24720 + 29 -6.93251 -6.73969 -1.19443 -0.89582 9.55526 10.35481 14.78127 16.20838 22.70016 33.53142 + 61.61827 72.86169 88.45621 + 30 -6.23764 -4.89172 -3.47691 -2.00293 7.64700 9.22018 16.51219 17.58518 28.11166 47.86656 + 57.20215 58.06899 81.99934 + 31 -10.40457 -2.54590 -1.16497 0.98918 8.53707 9.88885 12.27521 20.41264 21.56457 36.00566 + 57.13818 62.58886 105.05834 + 32 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 33 -13.30453 0.22848 1.60083 7.83831 10.28760 10.52278 11.24144 12.52606 17.02003 37.67253 + 42.20222 52.60124 87.58235 + 34 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 35 -10.40457 -2.54590 -1.16497 0.98918 8.53707 9.88885 12.27521 20.41264 21.56457 36.00566 + 57.13817 62.58886 105.05833 + 36 -6.93251 -6.73969 -1.19443 -0.89582 9.55526 10.35481 14.78127 16.20838 22.70016 33.53142 + 61.61827 72.86169 88.45621 + 37 -10.64280 -4.94758 0.81601 5.18955 7.34699 10.59518 13.83081 16.50997 19.58467 32.33602 + 52.32553 68.04118 94.23162 + 38 -13.30453 0.22848 1.60083 7.83831 10.28760 10.52278 11.24144 12.52606 17.02003 37.67253 + 42.20222 52.60124 87.58236 + 39 -14.52663 2.44202 6.88512 6.88512 11.11971 11.28759 11.28759 13.62579 13.62579 28.94387 + 52.72953 57.97099 57.97099 + 40 -14.27980 4.60447 4.60447 5.16553 7.37181 8.73603 14.65632 14.65632 17.21523 27.99385 + 63.32139 69.14255 69.14256 + 41 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 42 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24720 + 43 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24722 + 44 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 45 -14.27980 4.60447 4.60447 5.16553 7.37181 8.73603 14.65632 14.65632 17.21523 27.99385 + 63.32139 69.14256 69.14256 + 46 -14.52663 2.44202 6.88512 6.88512 11.11971 11.28759 11.28759 13.62579 13.62579 28.94387 + 52.72953 57.97099 57.97099 + 47 -13.30453 0.22848 1.60083 7.83831 10.28760 10.52278 11.24144 12.52606 17.02003 37.67253 + 42.20222 52.60124 87.58235 + 48 -10.64280 -4.94758 0.81601 5.18955 7.34699 10.59518 13.83081 16.50997 19.58467 32.33602 + 52.32552 68.04117 94.23162 + 49 -6.93251 -6.73969 -1.19443 -0.89582 9.55526 10.35481 14.78127 16.20838 22.70016 33.53143 + 61.61827 72.86171 88.45623 + 50 -10.40457 -2.54590 -1.16497 0.98918 8.53707 9.88885 12.27521 20.41264 21.56457 36.00567 + 57.13818 62.58886 105.05831 + 51 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 52 -13.30453 0.22848 1.60083 7.83831 10.28760 10.52278 11.24144 12.52606 17.02003 37.67253 + 42.20222 52.60124 87.58236 + 53 -12.57144 -1.27639 3.47746 4.29317 5.45321 10.04716 14.03335 15.76153 21.13705 36.04162 + 57.37564 67.30189 68.20807 + 54 -10.40457 -2.54590 -1.16497 0.98918 8.53707 9.88885 12.27521 20.41264 21.56457 36.00567 + 57.13819 62.58886 105.05833 + 55 -6.23764 -4.89172 -3.47691 -2.00293 7.64700 9.22018 16.51219 17.58518 28.11166 47.86657 + 57.20217 58.06899 81.99937 + 56 -6.93251 -6.73969 -1.19443 -0.89582 9.55526 10.35481 14.78127 16.20838 22.70016 33.53143 + 61.61827 72.86171 88.45623 + 57 -9.44443 -6.57561 1.91674 3.70266 5.78251 11.66805 13.80103 16.92371 24.19540 24.38303 + 47.17108 61.86409 133.24722 + 58 -10.64280 -4.94758 0.81601 5.18955 7.34699 10.59518 13.83081 16.50997 19.58467 32.33602 + 52.32553 68.04118 94.23162 + 59 -10.40457 -2.54590 -1.16497 0.98918 8.53707 9.88885 12.27521 20.41264 21.56457 36.00566 + 57.13818 62.58886 105.05834 + 60 -8.75334 -3.16652 -2.80420 1.75146 3.47754 8.41941 18.54725 21.75067 26.11970 49.10075 + 53.96654 56.68718 100.40301 + 61 -7.49996 -5.31930 -3.93245 2.82590 4.79218 14.45763 16.18070 17.37809 17.84498 42.42380 + 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new file mode 100644 index 0000000000000000000000000000000000000000..97cf282dbe9771cfc1ecc6dc36c6fb1ca83ca646 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.ORB_INDX @@ -0,0 +1,4481 @@ + 13 4459 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Al 1 3 0 0 1 F s 5.960 0 0 0 1 + 2 1 1 Al 2 3 0 0 2 F s 4.527 0 0 0 2 + 3 1 1 Al 3 3 1 -1 1 F py 6.924 0 0 0 3 + 4 1 1 Al 4 3 1 0 1 F pz 6.924 0 0 0 4 + 5 1 1 Al 5 3 1 1 1 F px 6.924 0 0 0 5 + 6 1 1 Al 6 3 1 -1 2 F py 5.130 0 0 0 6 + 7 1 1 Al 7 3 1 0 2 F pz 5.130 0 0 0 7 + 8 1 1 Al 8 3 1 1 2 F px 5.130 0 0 0 8 + 9 1 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 0 9 + 10 1 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 0 10 + 11 1 1 Al 11 3 2 0 1 F dz2 5.259 0 0 0 11 + 12 1 1 Al 12 3 2 1 1 F dxz 5.259 0 0 0 12 + 13 1 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 0 13 + 14 2 1 Al 1 3 0 0 1 F s 5.960 1 0 0 1 + 15 2 1 Al 2 3 0 0 2 F s 4.527 1 0 0 2 + 16 2 1 Al 3 3 1 -1 1 F py 6.924 1 0 0 3 + 17 2 1 Al 4 3 1 0 1 F pz 6.924 1 0 0 4 + 18 2 1 Al 5 3 1 1 1 F px 6.924 1 0 0 5 + 19 2 1 Al 6 3 1 -1 2 F py 5.130 1 0 0 6 + 20 2 1 Al 7 3 1 0 2 F pz 5.130 1 0 0 7 + 21 2 1 Al 8 3 1 1 2 F px 5.130 1 0 0 8 + 22 2 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 0 9 + 23 2 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 0 10 + 24 2 1 Al 11 3 2 0 1 F dz2 5.259 1 0 0 11 + 25 2 1 Al 12 3 2 1 1 F dxz 5.259 1 0 0 12 + 26 2 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 0 13 + 27 3 1 Al 1 3 0 0 1 F s 5.960 2 0 0 1 + 28 3 1 Al 2 3 0 0 2 F s 4.527 2 0 0 2 + 29 3 1 Al 3 3 1 -1 1 F py 6.924 2 0 0 3 + 30 3 1 Al 4 3 1 0 1 F pz 6.924 2 0 0 4 + 31 3 1 Al 5 3 1 1 1 F px 6.924 2 0 0 5 + 32 3 1 Al 6 3 1 -1 2 F py 5.130 2 0 0 6 + 33 3 1 Al 7 3 1 0 2 F pz 5.130 2 0 0 7 + 34 3 1 Al 8 3 1 1 2 F px 5.130 2 0 0 8 + 35 3 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 0 9 + 36 3 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 0 10 + 37 3 1 Al 11 3 2 0 1 F dz2 5.259 2 0 0 11 + 38 3 1 Al 12 3 2 1 1 F dxz 5.259 2 0 0 12 + 39 3 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 0 13 + 40 4 1 Al 1 3 0 0 1 F s 5.960 3 0 0 1 + 41 4 1 Al 2 3 0 0 2 F s 4.527 3 0 0 2 + 42 4 1 Al 3 3 1 -1 1 F py 6.924 3 0 0 3 + 43 4 1 Al 4 3 1 0 1 F pz 6.924 3 0 0 4 + 44 4 1 Al 5 3 1 1 1 F px 6.924 3 0 0 5 + 45 4 1 Al 6 3 1 -1 2 F py 5.130 3 0 0 6 + 46 4 1 Al 7 3 1 0 2 F pz 5.130 3 0 0 7 + 47 4 1 Al 8 3 1 1 2 F px 5.130 3 0 0 8 + 48 4 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 0 9 + 49 4 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 0 10 + 50 4 1 Al 11 3 2 0 1 F dz2 5.259 3 0 0 11 + 51 4 1 Al 12 3 2 1 1 F dxz 5.259 3 0 0 12 + 52 4 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 0 13 + 53 5 1 Al 1 3 0 0 1 F s 5.960 -3 0 0 1 + 54 5 1 Al 2 3 0 0 2 F s 4.527 -3 0 0 2 + 55 5 1 Al 3 3 1 -1 1 F py 6.924 -3 0 0 3 + 56 5 1 Al 4 3 1 0 1 F pz 6.924 -3 0 0 4 + 57 5 1 Al 5 3 1 1 1 F px 6.924 -3 0 0 5 + 58 5 1 Al 6 3 1 -1 2 F py 5.130 -3 0 0 6 + 59 5 1 Al 7 3 1 0 2 F pz 5.130 -3 0 0 7 + 60 5 1 Al 8 3 1 1 2 F px 5.130 -3 0 0 8 + 61 5 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 0 9 + 62 5 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 0 10 + 63 5 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 0 11 + 64 5 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 0 12 + 65 5 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 0 13 + 66 6 1 Al 1 3 0 0 1 F s 5.960 -2 0 0 1 + 67 6 1 Al 2 3 0 0 2 F s 4.527 -2 0 0 2 + 68 6 1 Al 3 3 1 -1 1 F py 6.924 -2 0 0 3 + 69 6 1 Al 4 3 1 0 1 F pz 6.924 -2 0 0 4 + 70 6 1 Al 5 3 1 1 1 F px 6.924 -2 0 0 5 + 71 6 1 Al 6 3 1 -1 2 F py 5.130 -2 0 0 6 + 72 6 1 Al 7 3 1 0 2 F pz 5.130 -2 0 0 7 + 73 6 1 Al 8 3 1 1 2 F px 5.130 -2 0 0 8 + 74 6 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 0 9 + 75 6 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 0 10 + 76 6 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 0 11 + 77 6 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 0 12 + 78 6 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 0 13 + 79 7 1 Al 1 3 0 0 1 F s 5.960 -1 0 0 1 + 80 7 1 Al 2 3 0 0 2 F s 4.527 -1 0 0 2 + 81 7 1 Al 3 3 1 -1 1 F py 6.924 -1 0 0 3 + 82 7 1 Al 4 3 1 0 1 F pz 6.924 -1 0 0 4 + 83 7 1 Al 5 3 1 1 1 F px 6.924 -1 0 0 5 + 84 7 1 Al 6 3 1 -1 2 F py 5.130 -1 0 0 6 + 85 7 1 Al 7 3 1 0 2 F pz 5.130 -1 0 0 7 + 86 7 1 Al 8 3 1 1 2 F px 5.130 -1 0 0 8 + 87 7 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 0 9 + 88 7 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 0 10 + 89 7 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 0 11 + 90 7 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 0 12 + 91 7 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 0 13 + 92 8 1 Al 1 3 0 0 1 F s 5.960 0 1 0 1 + 93 8 1 Al 2 3 0 0 2 F s 4.527 0 1 0 2 + 94 8 1 Al 3 3 1 -1 1 F py 6.924 0 1 0 3 + 95 8 1 Al 4 3 1 0 1 F pz 6.924 0 1 0 4 + 96 8 1 Al 5 3 1 1 1 F px 6.924 0 1 0 5 + 97 8 1 Al 6 3 1 -1 2 F py 5.130 0 1 0 6 + 98 8 1 Al 7 3 1 0 2 F pz 5.130 0 1 0 7 + 99 8 1 Al 8 3 1 1 2 F px 5.130 0 1 0 8 + 100 8 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 0 9 + 101 8 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 0 10 + 102 8 1 Al 11 3 2 0 1 F dz2 5.259 0 1 0 11 + 103 8 1 Al 12 3 2 1 1 F dxz 5.259 0 1 0 12 + 104 8 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 0 13 + 105 9 1 Al 1 3 0 0 1 F s 5.960 1 1 0 1 + 106 9 1 Al 2 3 0 0 2 F s 4.527 1 1 0 2 + 107 9 1 Al 3 3 1 -1 1 F py 6.924 1 1 0 3 + 108 9 1 Al 4 3 1 0 1 F pz 6.924 1 1 0 4 + 109 9 1 Al 5 3 1 1 1 F px 6.924 1 1 0 5 + 110 9 1 Al 6 3 1 -1 2 F py 5.130 1 1 0 6 + 111 9 1 Al 7 3 1 0 2 F pz 5.130 1 1 0 7 + 112 9 1 Al 8 3 1 1 2 F px 5.130 1 1 0 8 + 113 9 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 0 9 + 114 9 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 0 10 + 115 9 1 Al 11 3 2 0 1 F dz2 5.259 1 1 0 11 + 116 9 1 Al 12 3 2 1 1 F dxz 5.259 1 1 0 12 + 117 9 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 0 13 + 118 10 1 Al 1 3 0 0 1 F s 5.960 2 1 0 1 + 119 10 1 Al 2 3 0 0 2 F s 4.527 2 1 0 2 + 120 10 1 Al 3 3 1 -1 1 F py 6.924 2 1 0 3 + 121 10 1 Al 4 3 1 0 1 F pz 6.924 2 1 0 4 + 122 10 1 Al 5 3 1 1 1 F px 6.924 2 1 0 5 + 123 10 1 Al 6 3 1 -1 2 F py 5.130 2 1 0 6 + 124 10 1 Al 7 3 1 0 2 F pz 5.130 2 1 0 7 + 125 10 1 Al 8 3 1 1 2 F px 5.130 2 1 0 8 + 126 10 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 0 9 + 127 10 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 0 10 + 128 10 1 Al 11 3 2 0 1 F dz2 5.259 2 1 0 11 + 129 10 1 Al 12 3 2 1 1 F dxz 5.259 2 1 0 12 + 130 10 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 0 13 + 131 11 1 Al 1 3 0 0 1 F s 5.960 3 1 0 1 + 132 11 1 Al 2 3 0 0 2 F s 4.527 3 1 0 2 + 133 11 1 Al 3 3 1 -1 1 F py 6.924 3 1 0 3 + 134 11 1 Al 4 3 1 0 1 F pz 6.924 3 1 0 4 + 135 11 1 Al 5 3 1 1 1 F px 6.924 3 1 0 5 + 136 11 1 Al 6 3 1 -1 2 F py 5.130 3 1 0 6 + 137 11 1 Al 7 3 1 0 2 F pz 5.130 3 1 0 7 + 138 11 1 Al 8 3 1 1 2 F px 5.130 3 1 0 8 + 139 11 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 0 9 + 140 11 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 0 10 + 141 11 1 Al 11 3 2 0 1 F dz2 5.259 3 1 0 11 + 142 11 1 Al 12 3 2 1 1 F dxz 5.259 3 1 0 12 + 143 11 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 0 13 + 144 12 1 Al 1 3 0 0 1 F s 5.960 -3 1 0 1 + 145 12 1 Al 2 3 0 0 2 F s 4.527 -3 1 0 2 + 146 12 1 Al 3 3 1 -1 1 F py 6.924 -3 1 0 3 + 147 12 1 Al 4 3 1 0 1 F pz 6.924 -3 1 0 4 + 148 12 1 Al 5 3 1 1 1 F px 6.924 -3 1 0 5 + 149 12 1 Al 6 3 1 -1 2 F py 5.130 -3 1 0 6 + 150 12 1 Al 7 3 1 0 2 F pz 5.130 -3 1 0 7 + 151 12 1 Al 8 3 1 1 2 F px 5.130 -3 1 0 8 + 152 12 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 0 9 + 153 12 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 0 10 + 154 12 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 0 11 + 155 12 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 0 12 + 156 12 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 0 13 + 157 13 1 Al 1 3 0 0 1 F s 5.960 -2 1 0 1 + 158 13 1 Al 2 3 0 0 2 F s 4.527 -2 1 0 2 + 159 13 1 Al 3 3 1 -1 1 F py 6.924 -2 1 0 3 + 160 13 1 Al 4 3 1 0 1 F pz 6.924 -2 1 0 4 + 161 13 1 Al 5 3 1 1 1 F px 6.924 -2 1 0 5 + 162 13 1 Al 6 3 1 -1 2 F py 5.130 -2 1 0 6 + 163 13 1 Al 7 3 1 0 2 F pz 5.130 -2 1 0 7 + 164 13 1 Al 8 3 1 1 2 F px 5.130 -2 1 0 8 + 165 13 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 0 9 + 166 13 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 0 10 + 167 13 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 0 11 + 168 13 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 0 12 + 169 13 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 0 13 + 170 14 1 Al 1 3 0 0 1 F s 5.960 -1 1 0 1 + 171 14 1 Al 2 3 0 0 2 F s 4.527 -1 1 0 2 + 172 14 1 Al 3 3 1 -1 1 F py 6.924 -1 1 0 3 + 173 14 1 Al 4 3 1 0 1 F pz 6.924 -1 1 0 4 + 174 14 1 Al 5 3 1 1 1 F px 6.924 -1 1 0 5 + 175 14 1 Al 6 3 1 -1 2 F py 5.130 -1 1 0 6 + 176 14 1 Al 7 3 1 0 2 F pz 5.130 -1 1 0 7 + 177 14 1 Al 8 3 1 1 2 F px 5.130 -1 1 0 8 + 178 14 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 0 9 + 179 14 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 0 10 + 180 14 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 0 11 + 181 14 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 0 12 + 182 14 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 0 13 + 183 15 1 Al 1 3 0 0 1 F s 5.960 0 2 0 1 + 184 15 1 Al 2 3 0 0 2 F s 4.527 0 2 0 2 + 185 15 1 Al 3 3 1 -1 1 F py 6.924 0 2 0 3 + 186 15 1 Al 4 3 1 0 1 F pz 6.924 0 2 0 4 + 187 15 1 Al 5 3 1 1 1 F px 6.924 0 2 0 5 + 188 15 1 Al 6 3 1 -1 2 F py 5.130 0 2 0 6 + 189 15 1 Al 7 3 1 0 2 F pz 5.130 0 2 0 7 + 190 15 1 Al 8 3 1 1 2 F px 5.130 0 2 0 8 + 191 15 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 0 9 + 192 15 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 0 10 + 193 15 1 Al 11 3 2 0 1 F dz2 5.259 0 2 0 11 + 194 15 1 Al 12 3 2 1 1 F dxz 5.259 0 2 0 12 + 195 15 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 0 13 + 196 16 1 Al 1 3 0 0 1 F s 5.960 1 2 0 1 + 197 16 1 Al 2 3 0 0 2 F s 4.527 1 2 0 2 + 198 16 1 Al 3 3 1 -1 1 F py 6.924 1 2 0 3 + 199 16 1 Al 4 3 1 0 1 F pz 6.924 1 2 0 4 + 200 16 1 Al 5 3 1 1 1 F px 6.924 1 2 0 5 + 201 16 1 Al 6 3 1 -1 2 F py 5.130 1 2 0 6 + 202 16 1 Al 7 3 1 0 2 F pz 5.130 1 2 0 7 + 203 16 1 Al 8 3 1 1 2 F px 5.130 1 2 0 8 + 204 16 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 0 9 + 205 16 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 0 10 + 206 16 1 Al 11 3 2 0 1 F dz2 5.259 1 2 0 11 + 207 16 1 Al 12 3 2 1 1 F dxz 5.259 1 2 0 12 + 208 16 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 0 13 + 209 17 1 Al 1 3 0 0 1 F s 5.960 2 2 0 1 + 210 17 1 Al 2 3 0 0 2 F s 4.527 2 2 0 2 + 211 17 1 Al 3 3 1 -1 1 F py 6.924 2 2 0 3 + 212 17 1 Al 4 3 1 0 1 F pz 6.924 2 2 0 4 + 213 17 1 Al 5 3 1 1 1 F px 6.924 2 2 0 5 + 214 17 1 Al 6 3 1 -1 2 F py 5.130 2 2 0 6 + 215 17 1 Al 7 3 1 0 2 F pz 5.130 2 2 0 7 + 216 17 1 Al 8 3 1 1 2 F px 5.130 2 2 0 8 + 217 17 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 0 9 + 218 17 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 0 10 + 219 17 1 Al 11 3 2 0 1 F dz2 5.259 2 2 0 11 + 220 17 1 Al 12 3 2 1 1 F dxz 5.259 2 2 0 12 + 221 17 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 0 13 + 222 18 1 Al 1 3 0 0 1 F s 5.960 3 2 0 1 + 223 18 1 Al 2 3 0 0 2 F s 4.527 3 2 0 2 + 224 18 1 Al 3 3 1 -1 1 F py 6.924 3 2 0 3 + 225 18 1 Al 4 3 1 0 1 F pz 6.924 3 2 0 4 + 226 18 1 Al 5 3 1 1 1 F px 6.924 3 2 0 5 + 227 18 1 Al 6 3 1 -1 2 F py 5.130 3 2 0 6 + 228 18 1 Al 7 3 1 0 2 F pz 5.130 3 2 0 7 + 229 18 1 Al 8 3 1 1 2 F px 5.130 3 2 0 8 + 230 18 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 0 9 + 231 18 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 0 10 + 232 18 1 Al 11 3 2 0 1 F dz2 5.259 3 2 0 11 + 233 18 1 Al 12 3 2 1 1 F dxz 5.259 3 2 0 12 + 234 18 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 0 13 + 235 19 1 Al 1 3 0 0 1 F s 5.960 -3 2 0 1 + 236 19 1 Al 2 3 0 0 2 F s 4.527 -3 2 0 2 + 237 19 1 Al 3 3 1 -1 1 F py 6.924 -3 2 0 3 + 238 19 1 Al 4 3 1 0 1 F pz 6.924 -3 2 0 4 + 239 19 1 Al 5 3 1 1 1 F px 6.924 -3 2 0 5 + 240 19 1 Al 6 3 1 -1 2 F py 5.130 -3 2 0 6 + 241 19 1 Al 7 3 1 0 2 F pz 5.130 -3 2 0 7 + 242 19 1 Al 8 3 1 1 2 F px 5.130 -3 2 0 8 + 243 19 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 0 9 + 244 19 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 0 10 + 245 19 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 0 11 + 246 19 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 0 12 + 247 19 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 0 13 + 248 20 1 Al 1 3 0 0 1 F s 5.960 -2 2 0 1 + 249 20 1 Al 2 3 0 0 2 F s 4.527 -2 2 0 2 + 250 20 1 Al 3 3 1 -1 1 F py 6.924 -2 2 0 3 + 251 20 1 Al 4 3 1 0 1 F pz 6.924 -2 2 0 4 + 252 20 1 Al 5 3 1 1 1 F px 6.924 -2 2 0 5 + 253 20 1 Al 6 3 1 -1 2 F py 5.130 -2 2 0 6 + 254 20 1 Al 7 3 1 0 2 F pz 5.130 -2 2 0 7 + 255 20 1 Al 8 3 1 1 2 F px 5.130 -2 2 0 8 + 256 20 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 0 9 + 257 20 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 0 10 + 258 20 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 0 11 + 259 20 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 0 12 + 260 20 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 0 13 + 261 21 1 Al 1 3 0 0 1 F s 5.960 -1 2 0 1 + 262 21 1 Al 2 3 0 0 2 F s 4.527 -1 2 0 2 + 263 21 1 Al 3 3 1 -1 1 F py 6.924 -1 2 0 3 + 264 21 1 Al 4 3 1 0 1 F pz 6.924 -1 2 0 4 + 265 21 1 Al 5 3 1 1 1 F px 6.924 -1 2 0 5 + 266 21 1 Al 6 3 1 -1 2 F py 5.130 -1 2 0 6 + 267 21 1 Al 7 3 1 0 2 F pz 5.130 -1 2 0 7 + 268 21 1 Al 8 3 1 1 2 F px 5.130 -1 2 0 8 + 269 21 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 0 9 + 270 21 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 0 10 + 271 21 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 0 11 + 272 21 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 0 12 + 273 21 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 0 13 + 274 22 1 Al 1 3 0 0 1 F s 5.960 0 3 0 1 + 275 22 1 Al 2 3 0 0 2 F s 4.527 0 3 0 2 + 276 22 1 Al 3 3 1 -1 1 F py 6.924 0 3 0 3 + 277 22 1 Al 4 3 1 0 1 F pz 6.924 0 3 0 4 + 278 22 1 Al 5 3 1 1 1 F px 6.924 0 3 0 5 + 279 22 1 Al 6 3 1 -1 2 F py 5.130 0 3 0 6 + 280 22 1 Al 7 3 1 0 2 F pz 5.130 0 3 0 7 + 281 22 1 Al 8 3 1 1 2 F px 5.130 0 3 0 8 + 282 22 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 0 9 + 283 22 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 0 10 + 284 22 1 Al 11 3 2 0 1 F dz2 5.259 0 3 0 11 + 285 22 1 Al 12 3 2 1 1 F dxz 5.259 0 3 0 12 + 286 22 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 0 13 + 287 23 1 Al 1 3 0 0 1 F s 5.960 1 3 0 1 + 288 23 1 Al 2 3 0 0 2 F s 4.527 1 3 0 2 + 289 23 1 Al 3 3 1 -1 1 F py 6.924 1 3 0 3 + 290 23 1 Al 4 3 1 0 1 F pz 6.924 1 3 0 4 + 291 23 1 Al 5 3 1 1 1 F px 6.924 1 3 0 5 + 292 23 1 Al 6 3 1 -1 2 F py 5.130 1 3 0 6 + 293 23 1 Al 7 3 1 0 2 F pz 5.130 1 3 0 7 + 294 23 1 Al 8 3 1 1 2 F px 5.130 1 3 0 8 + 295 23 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 0 9 + 296 23 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 0 10 + 297 23 1 Al 11 3 2 0 1 F dz2 5.259 1 3 0 11 + 298 23 1 Al 12 3 2 1 1 F dxz 5.259 1 3 0 12 + 299 23 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 0 13 + 300 24 1 Al 1 3 0 0 1 F s 5.960 2 3 0 1 + 301 24 1 Al 2 3 0 0 2 F s 4.527 2 3 0 2 + 302 24 1 Al 3 3 1 -1 1 F py 6.924 2 3 0 3 + 303 24 1 Al 4 3 1 0 1 F pz 6.924 2 3 0 4 + 304 24 1 Al 5 3 1 1 1 F px 6.924 2 3 0 5 + 305 24 1 Al 6 3 1 -1 2 F py 5.130 2 3 0 6 + 306 24 1 Al 7 3 1 0 2 F pz 5.130 2 3 0 7 + 307 24 1 Al 8 3 1 1 2 F px 5.130 2 3 0 8 + 308 24 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 0 9 + 309 24 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 0 10 + 310 24 1 Al 11 3 2 0 1 F dz2 5.259 2 3 0 11 + 311 24 1 Al 12 3 2 1 1 F dxz 5.259 2 3 0 12 + 312 24 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 0 13 + 313 25 1 Al 1 3 0 0 1 F s 5.960 3 3 0 1 + 314 25 1 Al 2 3 0 0 2 F s 4.527 3 3 0 2 + 315 25 1 Al 3 3 1 -1 1 F py 6.924 3 3 0 3 + 316 25 1 Al 4 3 1 0 1 F pz 6.924 3 3 0 4 + 317 25 1 Al 5 3 1 1 1 F px 6.924 3 3 0 5 + 318 25 1 Al 6 3 1 -1 2 F py 5.130 3 3 0 6 + 319 25 1 Al 7 3 1 0 2 F pz 5.130 3 3 0 7 + 320 25 1 Al 8 3 1 1 2 F px 5.130 3 3 0 8 + 321 25 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 0 9 + 322 25 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 0 10 + 323 25 1 Al 11 3 2 0 1 F dz2 5.259 3 3 0 11 + 324 25 1 Al 12 3 2 1 1 F dxz 5.259 3 3 0 12 + 325 25 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 0 13 + 326 26 1 Al 1 3 0 0 1 F s 5.960 -3 3 0 1 + 327 26 1 Al 2 3 0 0 2 F s 4.527 -3 3 0 2 + 328 26 1 Al 3 3 1 -1 1 F py 6.924 -3 3 0 3 + 329 26 1 Al 4 3 1 0 1 F pz 6.924 -3 3 0 4 + 330 26 1 Al 5 3 1 1 1 F px 6.924 -3 3 0 5 + 331 26 1 Al 6 3 1 -1 2 F py 5.130 -3 3 0 6 + 332 26 1 Al 7 3 1 0 2 F pz 5.130 -3 3 0 7 + 333 26 1 Al 8 3 1 1 2 F px 5.130 -3 3 0 8 + 334 26 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 0 9 + 335 26 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 0 10 + 336 26 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 0 11 + 337 26 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 0 12 + 338 26 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 0 13 + 339 27 1 Al 1 3 0 0 1 F s 5.960 -2 3 0 1 + 340 27 1 Al 2 3 0 0 2 F s 4.527 -2 3 0 2 + 341 27 1 Al 3 3 1 -1 1 F py 6.924 -2 3 0 3 + 342 27 1 Al 4 3 1 0 1 F pz 6.924 -2 3 0 4 + 343 27 1 Al 5 3 1 1 1 F px 6.924 -2 3 0 5 + 344 27 1 Al 6 3 1 -1 2 F py 5.130 -2 3 0 6 + 345 27 1 Al 7 3 1 0 2 F pz 5.130 -2 3 0 7 + 346 27 1 Al 8 3 1 1 2 F px 5.130 -2 3 0 8 + 347 27 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 0 9 + 348 27 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 0 10 + 349 27 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 0 11 + 350 27 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 0 12 + 351 27 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 0 13 + 352 28 1 Al 1 3 0 0 1 F s 5.960 -1 3 0 1 + 353 28 1 Al 2 3 0 0 2 F s 4.527 -1 3 0 2 + 354 28 1 Al 3 3 1 -1 1 F py 6.924 -1 3 0 3 + 355 28 1 Al 4 3 1 0 1 F pz 6.924 -1 3 0 4 + 356 28 1 Al 5 3 1 1 1 F px 6.924 -1 3 0 5 + 357 28 1 Al 6 3 1 -1 2 F py 5.130 -1 3 0 6 + 358 28 1 Al 7 3 1 0 2 F pz 5.130 -1 3 0 7 + 359 28 1 Al 8 3 1 1 2 F px 5.130 -1 3 0 8 + 360 28 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 0 9 + 361 28 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 0 10 + 362 28 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 0 11 + 363 28 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 0 12 + 364 28 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 0 13 + 365 29 1 Al 1 3 0 0 1 F s 5.960 0 -3 0 1 + 366 29 1 Al 2 3 0 0 2 F s 4.527 0 -3 0 2 + 367 29 1 Al 3 3 1 -1 1 F py 6.924 0 -3 0 3 + 368 29 1 Al 4 3 1 0 1 F pz 6.924 0 -3 0 4 + 369 29 1 Al 5 3 1 1 1 F px 6.924 0 -3 0 5 + 370 29 1 Al 6 3 1 -1 2 F py 5.130 0 -3 0 6 + 371 29 1 Al 7 3 1 0 2 F pz 5.130 0 -3 0 7 + 372 29 1 Al 8 3 1 1 2 F px 5.130 0 -3 0 8 + 373 29 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 0 9 + 374 29 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 0 10 + 375 29 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 0 11 + 376 29 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 0 12 + 377 29 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 0 13 + 378 30 1 Al 1 3 0 0 1 F s 5.960 1 -3 0 1 + 379 30 1 Al 2 3 0 0 2 F s 4.527 1 -3 0 2 + 380 30 1 Al 3 3 1 -1 1 F py 6.924 1 -3 0 3 + 381 30 1 Al 4 3 1 0 1 F pz 6.924 1 -3 0 4 + 382 30 1 Al 5 3 1 1 1 F px 6.924 1 -3 0 5 + 383 30 1 Al 6 3 1 -1 2 F py 5.130 1 -3 0 6 + 384 30 1 Al 7 3 1 0 2 F pz 5.130 1 -3 0 7 + 385 30 1 Al 8 3 1 1 2 F px 5.130 1 -3 0 8 + 386 30 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 0 9 + 387 30 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 0 10 + 388 30 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 0 11 + 389 30 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 0 12 + 390 30 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 0 13 + 391 31 1 Al 1 3 0 0 1 F s 5.960 2 -3 0 1 + 392 31 1 Al 2 3 0 0 2 F s 4.527 2 -3 0 2 + 393 31 1 Al 3 3 1 -1 1 F py 6.924 2 -3 0 3 + 394 31 1 Al 4 3 1 0 1 F pz 6.924 2 -3 0 4 + 395 31 1 Al 5 3 1 1 1 F px 6.924 2 -3 0 5 + 396 31 1 Al 6 3 1 -1 2 F py 5.130 2 -3 0 6 + 397 31 1 Al 7 3 1 0 2 F pz 5.130 2 -3 0 7 + 398 31 1 Al 8 3 1 1 2 F px 5.130 2 -3 0 8 + 399 31 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 0 9 + 400 31 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 0 10 + 401 31 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 0 11 + 402 31 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 0 12 + 403 31 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 0 13 + 404 32 1 Al 1 3 0 0 1 F s 5.960 3 -3 0 1 + 405 32 1 Al 2 3 0 0 2 F s 4.527 3 -3 0 2 + 406 32 1 Al 3 3 1 -1 1 F py 6.924 3 -3 0 3 + 407 32 1 Al 4 3 1 0 1 F pz 6.924 3 -3 0 4 + 408 32 1 Al 5 3 1 1 1 F px 6.924 3 -3 0 5 + 409 32 1 Al 6 3 1 -1 2 F py 5.130 3 -3 0 6 + 410 32 1 Al 7 3 1 0 2 F pz 5.130 3 -3 0 7 + 411 32 1 Al 8 3 1 1 2 F px 5.130 3 -3 0 8 + 412 32 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 0 9 + 413 32 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 0 10 + 414 32 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 0 11 + 415 32 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 0 12 + 416 32 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 0 13 + 417 33 1 Al 1 3 0 0 1 F s 5.960 -3 -3 0 1 + 418 33 1 Al 2 3 0 0 2 F s 4.527 -3 -3 0 2 + 419 33 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 0 3 + 420 33 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 0 4 + 421 33 1 Al 5 3 1 1 1 F px 6.924 -3 -3 0 5 + 422 33 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 0 6 + 423 33 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 0 7 + 424 33 1 Al 8 3 1 1 2 F px 5.130 -3 -3 0 8 + 425 33 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 0 9 + 426 33 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 0 10 + 427 33 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 0 11 + 428 33 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 0 12 + 429 33 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 0 13 + 430 34 1 Al 1 3 0 0 1 F s 5.960 -2 -3 0 1 + 431 34 1 Al 2 3 0 0 2 F s 4.527 -2 -3 0 2 + 432 34 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 0 3 + 433 34 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 0 4 + 434 34 1 Al 5 3 1 1 1 F px 6.924 -2 -3 0 5 + 435 34 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 0 6 + 436 34 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 0 7 + 437 34 1 Al 8 3 1 1 2 F px 5.130 -2 -3 0 8 + 438 34 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 0 9 + 439 34 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 0 10 + 440 34 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 0 11 + 441 34 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 0 12 + 442 34 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 0 13 + 443 35 1 Al 1 3 0 0 1 F s 5.960 -1 -3 0 1 + 444 35 1 Al 2 3 0 0 2 F s 4.527 -1 -3 0 2 + 445 35 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 0 3 + 446 35 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 0 4 + 447 35 1 Al 5 3 1 1 1 F px 6.924 -1 -3 0 5 + 448 35 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 0 6 + 449 35 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 0 7 + 450 35 1 Al 8 3 1 1 2 F px 5.130 -1 -3 0 8 + 451 35 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 0 9 + 452 35 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 0 10 + 453 35 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 0 11 + 454 35 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 0 12 + 455 35 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 0 13 + 456 36 1 Al 1 3 0 0 1 F s 5.960 0 -2 0 1 + 457 36 1 Al 2 3 0 0 2 F s 4.527 0 -2 0 2 + 458 36 1 Al 3 3 1 -1 1 F py 6.924 0 -2 0 3 + 459 36 1 Al 4 3 1 0 1 F pz 6.924 0 -2 0 4 + 460 36 1 Al 5 3 1 1 1 F px 6.924 0 -2 0 5 + 461 36 1 Al 6 3 1 -1 2 F py 5.130 0 -2 0 6 + 462 36 1 Al 7 3 1 0 2 F pz 5.130 0 -2 0 7 + 463 36 1 Al 8 3 1 1 2 F px 5.130 0 -2 0 8 + 464 36 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 0 9 + 465 36 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 0 10 + 466 36 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 0 11 + 467 36 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 0 12 + 468 36 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 0 13 + 469 37 1 Al 1 3 0 0 1 F s 5.960 1 -2 0 1 + 470 37 1 Al 2 3 0 0 2 F s 4.527 1 -2 0 2 + 471 37 1 Al 3 3 1 -1 1 F py 6.924 1 -2 0 3 + 472 37 1 Al 4 3 1 0 1 F pz 6.924 1 -2 0 4 + 473 37 1 Al 5 3 1 1 1 F px 6.924 1 -2 0 5 + 474 37 1 Al 6 3 1 -1 2 F py 5.130 1 -2 0 6 + 475 37 1 Al 7 3 1 0 2 F pz 5.130 1 -2 0 7 + 476 37 1 Al 8 3 1 1 2 F px 5.130 1 -2 0 8 + 477 37 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 0 9 + 478 37 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 0 10 + 479 37 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 0 11 + 480 37 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 0 12 + 481 37 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 0 13 + 482 38 1 Al 1 3 0 0 1 F s 5.960 2 -2 0 1 + 483 38 1 Al 2 3 0 0 2 F s 4.527 2 -2 0 2 + 484 38 1 Al 3 3 1 -1 1 F py 6.924 2 -2 0 3 + 485 38 1 Al 4 3 1 0 1 F pz 6.924 2 -2 0 4 + 486 38 1 Al 5 3 1 1 1 F px 6.924 2 -2 0 5 + 487 38 1 Al 6 3 1 -1 2 F py 5.130 2 -2 0 6 + 488 38 1 Al 7 3 1 0 2 F pz 5.130 2 -2 0 7 + 489 38 1 Al 8 3 1 1 2 F px 5.130 2 -2 0 8 + 490 38 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 0 9 + 491 38 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 0 10 + 492 38 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 0 11 + 493 38 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 0 12 + 494 38 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 0 13 + 495 39 1 Al 1 3 0 0 1 F s 5.960 3 -2 0 1 + 496 39 1 Al 2 3 0 0 2 F s 4.527 3 -2 0 2 + 497 39 1 Al 3 3 1 -1 1 F py 6.924 3 -2 0 3 + 498 39 1 Al 4 3 1 0 1 F pz 6.924 3 -2 0 4 + 499 39 1 Al 5 3 1 1 1 F px 6.924 3 -2 0 5 + 500 39 1 Al 6 3 1 -1 2 F py 5.130 3 -2 0 6 + 501 39 1 Al 7 3 1 0 2 F pz 5.130 3 -2 0 7 + 502 39 1 Al 8 3 1 1 2 F px 5.130 3 -2 0 8 + 503 39 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 0 9 + 504 39 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 0 10 + 505 39 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 0 11 + 506 39 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 0 12 + 507 39 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 0 13 + 508 40 1 Al 1 3 0 0 1 F s 5.960 -3 -2 0 1 + 509 40 1 Al 2 3 0 0 2 F s 4.527 -3 -2 0 2 + 510 40 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 0 3 + 511 40 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 0 4 + 512 40 1 Al 5 3 1 1 1 F px 6.924 -3 -2 0 5 + 513 40 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 0 6 + 514 40 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 0 7 + 515 40 1 Al 8 3 1 1 2 F px 5.130 -3 -2 0 8 + 516 40 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 0 9 + 517 40 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 0 10 + 518 40 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 0 11 + 519 40 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 0 12 + 520 40 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 0 13 + 521 41 1 Al 1 3 0 0 1 F s 5.960 -2 -2 0 1 + 522 41 1 Al 2 3 0 0 2 F s 4.527 -2 -2 0 2 + 523 41 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 0 3 + 524 41 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 0 4 + 525 41 1 Al 5 3 1 1 1 F px 6.924 -2 -2 0 5 + 526 41 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 0 6 + 527 41 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 0 7 + 528 41 1 Al 8 3 1 1 2 F px 5.130 -2 -2 0 8 + 529 41 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 0 9 + 530 41 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 0 10 + 531 41 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 0 11 + 532 41 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 0 12 + 533 41 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 0 13 + 534 42 1 Al 1 3 0 0 1 F s 5.960 -1 -2 0 1 + 535 42 1 Al 2 3 0 0 2 F s 4.527 -1 -2 0 2 + 536 42 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 0 3 + 537 42 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 0 4 + 538 42 1 Al 5 3 1 1 1 F px 6.924 -1 -2 0 5 + 539 42 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 0 6 + 540 42 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 0 7 + 541 42 1 Al 8 3 1 1 2 F px 5.130 -1 -2 0 8 + 542 42 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 0 9 + 543 42 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 0 10 + 544 42 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 0 11 + 545 42 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 0 12 + 546 42 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 0 13 + 547 43 1 Al 1 3 0 0 1 F s 5.960 0 -1 0 1 + 548 43 1 Al 2 3 0 0 2 F s 4.527 0 -1 0 2 + 549 43 1 Al 3 3 1 -1 1 F py 6.924 0 -1 0 3 + 550 43 1 Al 4 3 1 0 1 F pz 6.924 0 -1 0 4 + 551 43 1 Al 5 3 1 1 1 F px 6.924 0 -1 0 5 + 552 43 1 Al 6 3 1 -1 2 F py 5.130 0 -1 0 6 + 553 43 1 Al 7 3 1 0 2 F pz 5.130 0 -1 0 7 + 554 43 1 Al 8 3 1 1 2 F px 5.130 0 -1 0 8 + 555 43 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 0 9 + 556 43 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 0 10 + 557 43 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 0 11 + 558 43 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 0 12 + 559 43 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 0 13 + 560 44 1 Al 1 3 0 0 1 F s 5.960 1 -1 0 1 + 561 44 1 Al 2 3 0 0 2 F s 4.527 1 -1 0 2 + 562 44 1 Al 3 3 1 -1 1 F py 6.924 1 -1 0 3 + 563 44 1 Al 4 3 1 0 1 F pz 6.924 1 -1 0 4 + 564 44 1 Al 5 3 1 1 1 F px 6.924 1 -1 0 5 + 565 44 1 Al 6 3 1 -1 2 F py 5.130 1 -1 0 6 + 566 44 1 Al 7 3 1 0 2 F pz 5.130 1 -1 0 7 + 567 44 1 Al 8 3 1 1 2 F px 5.130 1 -1 0 8 + 568 44 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 0 9 + 569 44 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 0 10 + 570 44 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 0 11 + 571 44 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 0 12 + 572 44 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 0 13 + 573 45 1 Al 1 3 0 0 1 F s 5.960 2 -1 0 1 + 574 45 1 Al 2 3 0 0 2 F s 4.527 2 -1 0 2 + 575 45 1 Al 3 3 1 -1 1 F py 6.924 2 -1 0 3 + 576 45 1 Al 4 3 1 0 1 F pz 6.924 2 -1 0 4 + 577 45 1 Al 5 3 1 1 1 F px 6.924 2 -1 0 5 + 578 45 1 Al 6 3 1 -1 2 F py 5.130 2 -1 0 6 + 579 45 1 Al 7 3 1 0 2 F pz 5.130 2 -1 0 7 + 580 45 1 Al 8 3 1 1 2 F px 5.130 2 -1 0 8 + 581 45 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 0 9 + 582 45 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 0 10 + 583 45 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 0 11 + 584 45 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 0 12 + 585 45 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 0 13 + 586 46 1 Al 1 3 0 0 1 F s 5.960 3 -1 0 1 + 587 46 1 Al 2 3 0 0 2 F s 4.527 3 -1 0 2 + 588 46 1 Al 3 3 1 -1 1 F py 6.924 3 -1 0 3 + 589 46 1 Al 4 3 1 0 1 F pz 6.924 3 -1 0 4 + 590 46 1 Al 5 3 1 1 1 F px 6.924 3 -1 0 5 + 591 46 1 Al 6 3 1 -1 2 F py 5.130 3 -1 0 6 + 592 46 1 Al 7 3 1 0 2 F pz 5.130 3 -1 0 7 + 593 46 1 Al 8 3 1 1 2 F px 5.130 3 -1 0 8 + 594 46 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 0 9 + 595 46 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 0 10 + 596 46 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 0 11 + 597 46 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 0 12 + 598 46 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 0 13 + 599 47 1 Al 1 3 0 0 1 F s 5.960 -3 -1 0 1 + 600 47 1 Al 2 3 0 0 2 F s 4.527 -3 -1 0 2 + 601 47 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 0 3 + 602 47 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 0 4 + 603 47 1 Al 5 3 1 1 1 F px 6.924 -3 -1 0 5 + 604 47 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 0 6 + 605 47 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 0 7 + 606 47 1 Al 8 3 1 1 2 F px 5.130 -3 -1 0 8 + 607 47 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 0 9 + 608 47 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 0 10 + 609 47 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 0 11 + 610 47 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 0 12 + 611 47 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 0 13 + 612 48 1 Al 1 3 0 0 1 F s 5.960 -2 -1 0 1 + 613 48 1 Al 2 3 0 0 2 F s 4.527 -2 -1 0 2 + 614 48 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 0 3 + 615 48 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 0 4 + 616 48 1 Al 5 3 1 1 1 F px 6.924 -2 -1 0 5 + 617 48 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 0 6 + 618 48 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 0 7 + 619 48 1 Al 8 3 1 1 2 F px 5.130 -2 -1 0 8 + 620 48 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 0 9 + 621 48 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 0 10 + 622 48 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 0 11 + 623 48 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 0 12 + 624 48 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 0 13 + 625 49 1 Al 1 3 0 0 1 F s 5.960 -1 -1 0 1 + 626 49 1 Al 2 3 0 0 2 F s 4.527 -1 -1 0 2 + 627 49 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 0 3 + 628 49 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 0 4 + 629 49 1 Al 5 3 1 1 1 F px 6.924 -1 -1 0 5 + 630 49 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 0 6 + 631 49 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 0 7 + 632 49 1 Al 8 3 1 1 2 F px 5.130 -1 -1 0 8 + 633 49 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 0 9 + 634 49 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 0 10 + 635 49 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 0 11 + 636 49 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 0 12 + 637 49 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 0 13 + 638 50 1 Al 1 3 0 0 1 F s 5.960 0 0 1 1 + 639 50 1 Al 2 3 0 0 2 F s 4.527 0 0 1 2 + 640 50 1 Al 3 3 1 -1 1 F py 6.924 0 0 1 3 + 641 50 1 Al 4 3 1 0 1 F pz 6.924 0 0 1 4 + 642 50 1 Al 5 3 1 1 1 F px 6.924 0 0 1 5 + 643 50 1 Al 6 3 1 -1 2 F py 5.130 0 0 1 6 + 644 50 1 Al 7 3 1 0 2 F pz 5.130 0 0 1 7 + 645 50 1 Al 8 3 1 1 2 F px 5.130 0 0 1 8 + 646 50 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 1 9 + 647 50 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 1 10 + 648 50 1 Al 11 3 2 0 1 F dz2 5.259 0 0 1 11 + 649 50 1 Al 12 3 2 1 1 F dxz 5.259 0 0 1 12 + 650 50 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 1 13 + 651 51 1 Al 1 3 0 0 1 F s 5.960 1 0 1 1 + 652 51 1 Al 2 3 0 0 2 F s 4.527 1 0 1 2 + 653 51 1 Al 3 3 1 -1 1 F py 6.924 1 0 1 3 + 654 51 1 Al 4 3 1 0 1 F pz 6.924 1 0 1 4 + 655 51 1 Al 5 3 1 1 1 F px 6.924 1 0 1 5 + 656 51 1 Al 6 3 1 -1 2 F py 5.130 1 0 1 6 + 657 51 1 Al 7 3 1 0 2 F pz 5.130 1 0 1 7 + 658 51 1 Al 8 3 1 1 2 F px 5.130 1 0 1 8 + 659 51 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 1 9 + 660 51 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 1 10 + 661 51 1 Al 11 3 2 0 1 F dz2 5.259 1 0 1 11 + 662 51 1 Al 12 3 2 1 1 F dxz 5.259 1 0 1 12 + 663 51 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 1 13 + 664 52 1 Al 1 3 0 0 1 F s 5.960 2 0 1 1 + 665 52 1 Al 2 3 0 0 2 F s 4.527 2 0 1 2 + 666 52 1 Al 3 3 1 -1 1 F py 6.924 2 0 1 3 + 667 52 1 Al 4 3 1 0 1 F pz 6.924 2 0 1 4 + 668 52 1 Al 5 3 1 1 1 F px 6.924 2 0 1 5 + 669 52 1 Al 6 3 1 -1 2 F py 5.130 2 0 1 6 + 670 52 1 Al 7 3 1 0 2 F pz 5.130 2 0 1 7 + 671 52 1 Al 8 3 1 1 2 F px 5.130 2 0 1 8 + 672 52 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 1 9 + 673 52 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 1 10 + 674 52 1 Al 11 3 2 0 1 F dz2 5.259 2 0 1 11 + 675 52 1 Al 12 3 2 1 1 F dxz 5.259 2 0 1 12 + 676 52 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 1 13 + 677 53 1 Al 1 3 0 0 1 F s 5.960 3 0 1 1 + 678 53 1 Al 2 3 0 0 2 F s 4.527 3 0 1 2 + 679 53 1 Al 3 3 1 -1 1 F py 6.924 3 0 1 3 + 680 53 1 Al 4 3 1 0 1 F pz 6.924 3 0 1 4 + 681 53 1 Al 5 3 1 1 1 F px 6.924 3 0 1 5 + 682 53 1 Al 6 3 1 -1 2 F py 5.130 3 0 1 6 + 683 53 1 Al 7 3 1 0 2 F pz 5.130 3 0 1 7 + 684 53 1 Al 8 3 1 1 2 F px 5.130 3 0 1 8 + 685 53 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 1 9 + 686 53 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 1 10 + 687 53 1 Al 11 3 2 0 1 F dz2 5.259 3 0 1 11 + 688 53 1 Al 12 3 2 1 1 F dxz 5.259 3 0 1 12 + 689 53 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 1 13 + 690 54 1 Al 1 3 0 0 1 F s 5.960 -3 0 1 1 + 691 54 1 Al 2 3 0 0 2 F s 4.527 -3 0 1 2 + 692 54 1 Al 3 3 1 -1 1 F py 6.924 -3 0 1 3 + 693 54 1 Al 4 3 1 0 1 F pz 6.924 -3 0 1 4 + 694 54 1 Al 5 3 1 1 1 F px 6.924 -3 0 1 5 + 695 54 1 Al 6 3 1 -1 2 F py 5.130 -3 0 1 6 + 696 54 1 Al 7 3 1 0 2 F pz 5.130 -3 0 1 7 + 697 54 1 Al 8 3 1 1 2 F px 5.130 -3 0 1 8 + 698 54 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 1 9 + 699 54 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 1 10 + 700 54 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 1 11 + 701 54 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 1 12 + 702 54 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 1 13 + 703 55 1 Al 1 3 0 0 1 F s 5.960 -2 0 1 1 + 704 55 1 Al 2 3 0 0 2 F s 4.527 -2 0 1 2 + 705 55 1 Al 3 3 1 -1 1 F py 6.924 -2 0 1 3 + 706 55 1 Al 4 3 1 0 1 F pz 6.924 -2 0 1 4 + 707 55 1 Al 5 3 1 1 1 F px 6.924 -2 0 1 5 + 708 55 1 Al 6 3 1 -1 2 F py 5.130 -2 0 1 6 + 709 55 1 Al 7 3 1 0 2 F pz 5.130 -2 0 1 7 + 710 55 1 Al 8 3 1 1 2 F px 5.130 -2 0 1 8 + 711 55 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 1 9 + 712 55 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 1 10 + 713 55 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 1 11 + 714 55 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 1 12 + 715 55 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 1 13 + 716 56 1 Al 1 3 0 0 1 F s 5.960 -1 0 1 1 + 717 56 1 Al 2 3 0 0 2 F s 4.527 -1 0 1 2 + 718 56 1 Al 3 3 1 -1 1 F py 6.924 -1 0 1 3 + 719 56 1 Al 4 3 1 0 1 F pz 6.924 -1 0 1 4 + 720 56 1 Al 5 3 1 1 1 F px 6.924 -1 0 1 5 + 721 56 1 Al 6 3 1 -1 2 F py 5.130 -1 0 1 6 + 722 56 1 Al 7 3 1 0 2 F pz 5.130 -1 0 1 7 + 723 56 1 Al 8 3 1 1 2 F px 5.130 -1 0 1 8 + 724 56 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 1 9 + 725 56 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 1 10 + 726 56 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 1 11 + 727 56 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 1 12 + 728 56 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 1 13 + 729 57 1 Al 1 3 0 0 1 F s 5.960 0 1 1 1 + 730 57 1 Al 2 3 0 0 2 F s 4.527 0 1 1 2 + 731 57 1 Al 3 3 1 -1 1 F py 6.924 0 1 1 3 + 732 57 1 Al 4 3 1 0 1 F pz 6.924 0 1 1 4 + 733 57 1 Al 5 3 1 1 1 F px 6.924 0 1 1 5 + 734 57 1 Al 6 3 1 -1 2 F py 5.130 0 1 1 6 + 735 57 1 Al 7 3 1 0 2 F pz 5.130 0 1 1 7 + 736 57 1 Al 8 3 1 1 2 F px 5.130 0 1 1 8 + 737 57 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 1 9 + 738 57 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 1 10 + 739 57 1 Al 11 3 2 0 1 F dz2 5.259 0 1 1 11 + 740 57 1 Al 12 3 2 1 1 F dxz 5.259 0 1 1 12 + 741 57 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 1 13 + 742 58 1 Al 1 3 0 0 1 F s 5.960 1 1 1 1 + 743 58 1 Al 2 3 0 0 2 F s 4.527 1 1 1 2 + 744 58 1 Al 3 3 1 -1 1 F py 6.924 1 1 1 3 + 745 58 1 Al 4 3 1 0 1 F pz 6.924 1 1 1 4 + 746 58 1 Al 5 3 1 1 1 F px 6.924 1 1 1 5 + 747 58 1 Al 6 3 1 -1 2 F py 5.130 1 1 1 6 + 748 58 1 Al 7 3 1 0 2 F pz 5.130 1 1 1 7 + 749 58 1 Al 8 3 1 1 2 F px 5.130 1 1 1 8 + 750 58 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 1 9 + 751 58 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 1 10 + 752 58 1 Al 11 3 2 0 1 F dz2 5.259 1 1 1 11 + 753 58 1 Al 12 3 2 1 1 F dxz 5.259 1 1 1 12 + 754 58 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 1 13 + 755 59 1 Al 1 3 0 0 1 F s 5.960 2 1 1 1 + 756 59 1 Al 2 3 0 0 2 F s 4.527 2 1 1 2 + 757 59 1 Al 3 3 1 -1 1 F py 6.924 2 1 1 3 + 758 59 1 Al 4 3 1 0 1 F pz 6.924 2 1 1 4 + 759 59 1 Al 5 3 1 1 1 F px 6.924 2 1 1 5 + 760 59 1 Al 6 3 1 -1 2 F py 5.130 2 1 1 6 + 761 59 1 Al 7 3 1 0 2 F pz 5.130 2 1 1 7 + 762 59 1 Al 8 3 1 1 2 F px 5.130 2 1 1 8 + 763 59 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 1 9 + 764 59 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 1 10 + 765 59 1 Al 11 3 2 0 1 F dz2 5.259 2 1 1 11 + 766 59 1 Al 12 3 2 1 1 F dxz 5.259 2 1 1 12 + 767 59 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 1 13 + 768 60 1 Al 1 3 0 0 1 F s 5.960 3 1 1 1 + 769 60 1 Al 2 3 0 0 2 F s 4.527 3 1 1 2 + 770 60 1 Al 3 3 1 -1 1 F py 6.924 3 1 1 3 + 771 60 1 Al 4 3 1 0 1 F pz 6.924 3 1 1 4 + 772 60 1 Al 5 3 1 1 1 F px 6.924 3 1 1 5 + 773 60 1 Al 6 3 1 -1 2 F py 5.130 3 1 1 6 + 774 60 1 Al 7 3 1 0 2 F pz 5.130 3 1 1 7 + 775 60 1 Al 8 3 1 1 2 F px 5.130 3 1 1 8 + 776 60 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 1 9 + 777 60 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 1 10 + 778 60 1 Al 11 3 2 0 1 F dz2 5.259 3 1 1 11 + 779 60 1 Al 12 3 2 1 1 F dxz 5.259 3 1 1 12 + 780 60 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 1 13 + 781 61 1 Al 1 3 0 0 1 F s 5.960 -3 1 1 1 + 782 61 1 Al 2 3 0 0 2 F s 4.527 -3 1 1 2 + 783 61 1 Al 3 3 1 -1 1 F py 6.924 -3 1 1 3 + 784 61 1 Al 4 3 1 0 1 F pz 6.924 -3 1 1 4 + 785 61 1 Al 5 3 1 1 1 F px 6.924 -3 1 1 5 + 786 61 1 Al 6 3 1 -1 2 F py 5.130 -3 1 1 6 + 787 61 1 Al 7 3 1 0 2 F pz 5.130 -3 1 1 7 + 788 61 1 Al 8 3 1 1 2 F px 5.130 -3 1 1 8 + 789 61 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 1 9 + 790 61 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 1 10 + 791 61 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 1 11 + 792 61 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 1 12 + 793 61 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 1 13 + 794 62 1 Al 1 3 0 0 1 F s 5.960 -2 1 1 1 + 795 62 1 Al 2 3 0 0 2 F s 4.527 -2 1 1 2 + 796 62 1 Al 3 3 1 -1 1 F py 6.924 -2 1 1 3 + 797 62 1 Al 4 3 1 0 1 F pz 6.924 -2 1 1 4 + 798 62 1 Al 5 3 1 1 1 F px 6.924 -2 1 1 5 + 799 62 1 Al 6 3 1 -1 2 F py 5.130 -2 1 1 6 + 800 62 1 Al 7 3 1 0 2 F pz 5.130 -2 1 1 7 + 801 62 1 Al 8 3 1 1 2 F px 5.130 -2 1 1 8 + 802 62 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 1 9 + 803 62 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 1 10 + 804 62 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 1 11 + 805 62 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 1 12 + 806 62 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 1 13 + 807 63 1 Al 1 3 0 0 1 F s 5.960 -1 1 1 1 + 808 63 1 Al 2 3 0 0 2 F s 4.527 -1 1 1 2 + 809 63 1 Al 3 3 1 -1 1 F py 6.924 -1 1 1 3 + 810 63 1 Al 4 3 1 0 1 F pz 6.924 -1 1 1 4 + 811 63 1 Al 5 3 1 1 1 F px 6.924 -1 1 1 5 + 812 63 1 Al 6 3 1 -1 2 F py 5.130 -1 1 1 6 + 813 63 1 Al 7 3 1 0 2 F pz 5.130 -1 1 1 7 + 814 63 1 Al 8 3 1 1 2 F px 5.130 -1 1 1 8 + 815 63 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 1 9 + 816 63 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 1 10 + 817 63 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 1 11 + 818 63 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 1 12 + 819 63 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 1 13 + 820 64 1 Al 1 3 0 0 1 F s 5.960 0 2 1 1 + 821 64 1 Al 2 3 0 0 2 F s 4.527 0 2 1 2 + 822 64 1 Al 3 3 1 -1 1 F py 6.924 0 2 1 3 + 823 64 1 Al 4 3 1 0 1 F pz 6.924 0 2 1 4 + 824 64 1 Al 5 3 1 1 1 F px 6.924 0 2 1 5 + 825 64 1 Al 6 3 1 -1 2 F py 5.130 0 2 1 6 + 826 64 1 Al 7 3 1 0 2 F pz 5.130 0 2 1 7 + 827 64 1 Al 8 3 1 1 2 F px 5.130 0 2 1 8 + 828 64 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 1 9 + 829 64 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 1 10 + 830 64 1 Al 11 3 2 0 1 F dz2 5.259 0 2 1 11 + 831 64 1 Al 12 3 2 1 1 F dxz 5.259 0 2 1 12 + 832 64 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 1 13 + 833 65 1 Al 1 3 0 0 1 F s 5.960 1 2 1 1 + 834 65 1 Al 2 3 0 0 2 F s 4.527 1 2 1 2 + 835 65 1 Al 3 3 1 -1 1 F py 6.924 1 2 1 3 + 836 65 1 Al 4 3 1 0 1 F pz 6.924 1 2 1 4 + 837 65 1 Al 5 3 1 1 1 F px 6.924 1 2 1 5 + 838 65 1 Al 6 3 1 -1 2 F py 5.130 1 2 1 6 + 839 65 1 Al 7 3 1 0 2 F pz 5.130 1 2 1 7 + 840 65 1 Al 8 3 1 1 2 F px 5.130 1 2 1 8 + 841 65 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 1 9 + 842 65 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 1 10 + 843 65 1 Al 11 3 2 0 1 F dz2 5.259 1 2 1 11 + 844 65 1 Al 12 3 2 1 1 F dxz 5.259 1 2 1 12 + 845 65 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 1 13 + 846 66 1 Al 1 3 0 0 1 F s 5.960 2 2 1 1 + 847 66 1 Al 2 3 0 0 2 F s 4.527 2 2 1 2 + 848 66 1 Al 3 3 1 -1 1 F py 6.924 2 2 1 3 + 849 66 1 Al 4 3 1 0 1 F pz 6.924 2 2 1 4 + 850 66 1 Al 5 3 1 1 1 F px 6.924 2 2 1 5 + 851 66 1 Al 6 3 1 -1 2 F py 5.130 2 2 1 6 + 852 66 1 Al 7 3 1 0 2 F pz 5.130 2 2 1 7 + 853 66 1 Al 8 3 1 1 2 F px 5.130 2 2 1 8 + 854 66 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 1 9 + 855 66 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 1 10 + 856 66 1 Al 11 3 2 0 1 F dz2 5.259 2 2 1 11 + 857 66 1 Al 12 3 2 1 1 F dxz 5.259 2 2 1 12 + 858 66 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 1 13 + 859 67 1 Al 1 3 0 0 1 F s 5.960 3 2 1 1 + 860 67 1 Al 2 3 0 0 2 F s 4.527 3 2 1 2 + 861 67 1 Al 3 3 1 -1 1 F py 6.924 3 2 1 3 + 862 67 1 Al 4 3 1 0 1 F pz 6.924 3 2 1 4 + 863 67 1 Al 5 3 1 1 1 F px 6.924 3 2 1 5 + 864 67 1 Al 6 3 1 -1 2 F py 5.130 3 2 1 6 + 865 67 1 Al 7 3 1 0 2 F pz 5.130 3 2 1 7 + 866 67 1 Al 8 3 1 1 2 F px 5.130 3 2 1 8 + 867 67 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 1 9 + 868 67 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 1 10 + 869 67 1 Al 11 3 2 0 1 F dz2 5.259 3 2 1 11 + 870 67 1 Al 12 3 2 1 1 F dxz 5.259 3 2 1 12 + 871 67 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 1 13 + 872 68 1 Al 1 3 0 0 1 F s 5.960 -3 2 1 1 + 873 68 1 Al 2 3 0 0 2 F s 4.527 -3 2 1 2 + 874 68 1 Al 3 3 1 -1 1 F py 6.924 -3 2 1 3 + 875 68 1 Al 4 3 1 0 1 F pz 6.924 -3 2 1 4 + 876 68 1 Al 5 3 1 1 1 F px 6.924 -3 2 1 5 + 877 68 1 Al 6 3 1 -1 2 F py 5.130 -3 2 1 6 + 878 68 1 Al 7 3 1 0 2 F pz 5.130 -3 2 1 7 + 879 68 1 Al 8 3 1 1 2 F px 5.130 -3 2 1 8 + 880 68 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 1 9 + 881 68 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 1 10 + 882 68 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 1 11 + 883 68 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 1 12 + 884 68 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 1 13 + 885 69 1 Al 1 3 0 0 1 F s 5.960 -2 2 1 1 + 886 69 1 Al 2 3 0 0 2 F s 4.527 -2 2 1 2 + 887 69 1 Al 3 3 1 -1 1 F py 6.924 -2 2 1 3 + 888 69 1 Al 4 3 1 0 1 F pz 6.924 -2 2 1 4 + 889 69 1 Al 5 3 1 1 1 F px 6.924 -2 2 1 5 + 890 69 1 Al 6 3 1 -1 2 F py 5.130 -2 2 1 6 + 891 69 1 Al 7 3 1 0 2 F pz 5.130 -2 2 1 7 + 892 69 1 Al 8 3 1 1 2 F px 5.130 -2 2 1 8 + 893 69 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 1 9 + 894 69 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 1 10 + 895 69 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 1 11 + 896 69 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 1 12 + 897 69 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 1 13 + 898 70 1 Al 1 3 0 0 1 F s 5.960 -1 2 1 1 + 899 70 1 Al 2 3 0 0 2 F s 4.527 -1 2 1 2 + 900 70 1 Al 3 3 1 -1 1 F py 6.924 -1 2 1 3 + 901 70 1 Al 4 3 1 0 1 F pz 6.924 -1 2 1 4 + 902 70 1 Al 5 3 1 1 1 F px 6.924 -1 2 1 5 + 903 70 1 Al 6 3 1 -1 2 F py 5.130 -1 2 1 6 + 904 70 1 Al 7 3 1 0 2 F pz 5.130 -1 2 1 7 + 905 70 1 Al 8 3 1 1 2 F px 5.130 -1 2 1 8 + 906 70 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 1 9 + 907 70 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 1 10 + 908 70 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 1 11 + 909 70 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 1 12 + 910 70 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 1 13 + 911 71 1 Al 1 3 0 0 1 F s 5.960 0 3 1 1 + 912 71 1 Al 2 3 0 0 2 F s 4.527 0 3 1 2 + 913 71 1 Al 3 3 1 -1 1 F py 6.924 0 3 1 3 + 914 71 1 Al 4 3 1 0 1 F pz 6.924 0 3 1 4 + 915 71 1 Al 5 3 1 1 1 F px 6.924 0 3 1 5 + 916 71 1 Al 6 3 1 -1 2 F py 5.130 0 3 1 6 + 917 71 1 Al 7 3 1 0 2 F pz 5.130 0 3 1 7 + 918 71 1 Al 8 3 1 1 2 F px 5.130 0 3 1 8 + 919 71 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 1 9 + 920 71 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 1 10 + 921 71 1 Al 11 3 2 0 1 F dz2 5.259 0 3 1 11 + 922 71 1 Al 12 3 2 1 1 F dxz 5.259 0 3 1 12 + 923 71 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 1 13 + 924 72 1 Al 1 3 0 0 1 F s 5.960 1 3 1 1 + 925 72 1 Al 2 3 0 0 2 F s 4.527 1 3 1 2 + 926 72 1 Al 3 3 1 -1 1 F py 6.924 1 3 1 3 + 927 72 1 Al 4 3 1 0 1 F pz 6.924 1 3 1 4 + 928 72 1 Al 5 3 1 1 1 F px 6.924 1 3 1 5 + 929 72 1 Al 6 3 1 -1 2 F py 5.130 1 3 1 6 + 930 72 1 Al 7 3 1 0 2 F pz 5.130 1 3 1 7 + 931 72 1 Al 8 3 1 1 2 F px 5.130 1 3 1 8 + 932 72 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 1 9 + 933 72 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 1 10 + 934 72 1 Al 11 3 2 0 1 F dz2 5.259 1 3 1 11 + 935 72 1 Al 12 3 2 1 1 F dxz 5.259 1 3 1 12 + 936 72 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 1 13 + 937 73 1 Al 1 3 0 0 1 F s 5.960 2 3 1 1 + 938 73 1 Al 2 3 0 0 2 F s 4.527 2 3 1 2 + 939 73 1 Al 3 3 1 -1 1 F py 6.924 2 3 1 3 + 940 73 1 Al 4 3 1 0 1 F pz 6.924 2 3 1 4 + 941 73 1 Al 5 3 1 1 1 F px 6.924 2 3 1 5 + 942 73 1 Al 6 3 1 -1 2 F py 5.130 2 3 1 6 + 943 73 1 Al 7 3 1 0 2 F pz 5.130 2 3 1 7 + 944 73 1 Al 8 3 1 1 2 F px 5.130 2 3 1 8 + 945 73 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 1 9 + 946 73 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 1 10 + 947 73 1 Al 11 3 2 0 1 F dz2 5.259 2 3 1 11 + 948 73 1 Al 12 3 2 1 1 F dxz 5.259 2 3 1 12 + 949 73 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 1 13 + 950 74 1 Al 1 3 0 0 1 F s 5.960 3 3 1 1 + 951 74 1 Al 2 3 0 0 2 F s 4.527 3 3 1 2 + 952 74 1 Al 3 3 1 -1 1 F py 6.924 3 3 1 3 + 953 74 1 Al 4 3 1 0 1 F pz 6.924 3 3 1 4 + 954 74 1 Al 5 3 1 1 1 F px 6.924 3 3 1 5 + 955 74 1 Al 6 3 1 -1 2 F py 5.130 3 3 1 6 + 956 74 1 Al 7 3 1 0 2 F pz 5.130 3 3 1 7 + 957 74 1 Al 8 3 1 1 2 F px 5.130 3 3 1 8 + 958 74 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 1 9 + 959 74 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 1 10 + 960 74 1 Al 11 3 2 0 1 F dz2 5.259 3 3 1 11 + 961 74 1 Al 12 3 2 1 1 F dxz 5.259 3 3 1 12 + 962 74 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 1 13 + 963 75 1 Al 1 3 0 0 1 F s 5.960 -3 3 1 1 + 964 75 1 Al 2 3 0 0 2 F s 4.527 -3 3 1 2 + 965 75 1 Al 3 3 1 -1 1 F py 6.924 -3 3 1 3 + 966 75 1 Al 4 3 1 0 1 F pz 6.924 -3 3 1 4 + 967 75 1 Al 5 3 1 1 1 F px 6.924 -3 3 1 5 + 968 75 1 Al 6 3 1 -1 2 F py 5.130 -3 3 1 6 + 969 75 1 Al 7 3 1 0 2 F pz 5.130 -3 3 1 7 + 970 75 1 Al 8 3 1 1 2 F px 5.130 -3 3 1 8 + 971 75 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 1 9 + 972 75 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 1 10 + 973 75 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 1 11 + 974 75 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 1 12 + 975 75 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 1 13 + 976 76 1 Al 1 3 0 0 1 F s 5.960 -2 3 1 1 + 977 76 1 Al 2 3 0 0 2 F s 4.527 -2 3 1 2 + 978 76 1 Al 3 3 1 -1 1 F py 6.924 -2 3 1 3 + 979 76 1 Al 4 3 1 0 1 F pz 6.924 -2 3 1 4 + 980 76 1 Al 5 3 1 1 1 F px 6.924 -2 3 1 5 + 981 76 1 Al 6 3 1 -1 2 F py 5.130 -2 3 1 6 + 982 76 1 Al 7 3 1 0 2 F pz 5.130 -2 3 1 7 + 983 76 1 Al 8 3 1 1 2 F px 5.130 -2 3 1 8 + 984 76 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 1 9 + 985 76 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 1 10 + 986 76 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 1 11 + 987 76 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 1 12 + 988 76 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 1 13 + 989 77 1 Al 1 3 0 0 1 F s 5.960 -1 3 1 1 + 990 77 1 Al 2 3 0 0 2 F s 4.527 -1 3 1 2 + 991 77 1 Al 3 3 1 -1 1 F py 6.924 -1 3 1 3 + 992 77 1 Al 4 3 1 0 1 F pz 6.924 -1 3 1 4 + 993 77 1 Al 5 3 1 1 1 F px 6.924 -1 3 1 5 + 994 77 1 Al 6 3 1 -1 2 F py 5.130 -1 3 1 6 + 995 77 1 Al 7 3 1 0 2 F pz 5.130 -1 3 1 7 + 996 77 1 Al 8 3 1 1 2 F px 5.130 -1 3 1 8 + 997 77 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 1 9 + 998 77 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 1 10 + 999 77 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 1 11 + 1000 77 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 1 12 + 1001 77 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 1 13 + 1002 78 1 Al 1 3 0 0 1 F s 5.960 0 -3 1 1 + 1003 78 1 Al 2 3 0 0 2 F s 4.527 0 -3 1 2 + 1004 78 1 Al 3 3 1 -1 1 F py 6.924 0 -3 1 3 + 1005 78 1 Al 4 3 1 0 1 F pz 6.924 0 -3 1 4 + 1006 78 1 Al 5 3 1 1 1 F px 6.924 0 -3 1 5 + 1007 78 1 Al 6 3 1 -1 2 F py 5.130 0 -3 1 6 + 1008 78 1 Al 7 3 1 0 2 F pz 5.130 0 -3 1 7 + 1009 78 1 Al 8 3 1 1 2 F px 5.130 0 -3 1 8 + 1010 78 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 1 9 + 1011 78 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 1 10 + 1012 78 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 1 11 + 1013 78 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 1 12 + 1014 78 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 1 13 + 1015 79 1 Al 1 3 0 0 1 F s 5.960 1 -3 1 1 + 1016 79 1 Al 2 3 0 0 2 F s 4.527 1 -3 1 2 + 1017 79 1 Al 3 3 1 -1 1 F py 6.924 1 -3 1 3 + 1018 79 1 Al 4 3 1 0 1 F pz 6.924 1 -3 1 4 + 1019 79 1 Al 5 3 1 1 1 F px 6.924 1 -3 1 5 + 1020 79 1 Al 6 3 1 -1 2 F py 5.130 1 -3 1 6 + 1021 79 1 Al 7 3 1 0 2 F pz 5.130 1 -3 1 7 + 1022 79 1 Al 8 3 1 1 2 F px 5.130 1 -3 1 8 + 1023 79 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 1 9 + 1024 79 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 1 10 + 1025 79 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 1 11 + 1026 79 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 1 12 + 1027 79 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 1 13 + 1028 80 1 Al 1 3 0 0 1 F s 5.960 2 -3 1 1 + 1029 80 1 Al 2 3 0 0 2 F s 4.527 2 -3 1 2 + 1030 80 1 Al 3 3 1 -1 1 F py 6.924 2 -3 1 3 + 1031 80 1 Al 4 3 1 0 1 F pz 6.924 2 -3 1 4 + 1032 80 1 Al 5 3 1 1 1 F px 6.924 2 -3 1 5 + 1033 80 1 Al 6 3 1 -1 2 F py 5.130 2 -3 1 6 + 1034 80 1 Al 7 3 1 0 2 F pz 5.130 2 -3 1 7 + 1035 80 1 Al 8 3 1 1 2 F px 5.130 2 -3 1 8 + 1036 80 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 1 9 + 1037 80 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 1 10 + 1038 80 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 1 11 + 1039 80 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 1 12 + 1040 80 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 1 13 + 1041 81 1 Al 1 3 0 0 1 F s 5.960 3 -3 1 1 + 1042 81 1 Al 2 3 0 0 2 F s 4.527 3 -3 1 2 + 1043 81 1 Al 3 3 1 -1 1 F py 6.924 3 -3 1 3 + 1044 81 1 Al 4 3 1 0 1 F pz 6.924 3 -3 1 4 + 1045 81 1 Al 5 3 1 1 1 F px 6.924 3 -3 1 5 + 1046 81 1 Al 6 3 1 -1 2 F py 5.130 3 -3 1 6 + 1047 81 1 Al 7 3 1 0 2 F pz 5.130 3 -3 1 7 + 1048 81 1 Al 8 3 1 1 2 F px 5.130 3 -3 1 8 + 1049 81 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 1 9 + 1050 81 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 1 10 + 1051 81 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 1 11 + 1052 81 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 1 12 + 1053 81 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 1 13 + 1054 82 1 Al 1 3 0 0 1 F s 5.960 -3 -3 1 1 + 1055 82 1 Al 2 3 0 0 2 F s 4.527 -3 -3 1 2 + 1056 82 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 1 3 + 1057 82 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 1 4 + 1058 82 1 Al 5 3 1 1 1 F px 6.924 -3 -3 1 5 + 1059 82 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 1 6 + 1060 82 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 1 7 + 1061 82 1 Al 8 3 1 1 2 F px 5.130 -3 -3 1 8 + 1062 82 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 1 9 + 1063 82 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 1 10 + 1064 82 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 1 11 + 1065 82 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 1 12 + 1066 82 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 1 13 + 1067 83 1 Al 1 3 0 0 1 F s 5.960 -2 -3 1 1 + 1068 83 1 Al 2 3 0 0 2 F s 4.527 -2 -3 1 2 + 1069 83 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 1 3 + 1070 83 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 1 4 + 1071 83 1 Al 5 3 1 1 1 F px 6.924 -2 -3 1 5 + 1072 83 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 1 6 + 1073 83 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 1 7 + 1074 83 1 Al 8 3 1 1 2 F px 5.130 -2 -3 1 8 + 1075 83 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 1 9 + 1076 83 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 1 10 + 1077 83 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 1 11 + 1078 83 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 1 12 + 1079 83 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 1 13 + 1080 84 1 Al 1 3 0 0 1 F s 5.960 -1 -3 1 1 + 1081 84 1 Al 2 3 0 0 2 F s 4.527 -1 -3 1 2 + 1082 84 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 1 3 + 1083 84 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 1 4 + 1084 84 1 Al 5 3 1 1 1 F px 6.924 -1 -3 1 5 + 1085 84 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 1 6 + 1086 84 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 1 7 + 1087 84 1 Al 8 3 1 1 2 F px 5.130 -1 -3 1 8 + 1088 84 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 1 9 + 1089 84 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 1 10 + 1090 84 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 1 11 + 1091 84 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 1 12 + 1092 84 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 1 13 + 1093 85 1 Al 1 3 0 0 1 F s 5.960 0 -2 1 1 + 1094 85 1 Al 2 3 0 0 2 F s 4.527 0 -2 1 2 + 1095 85 1 Al 3 3 1 -1 1 F py 6.924 0 -2 1 3 + 1096 85 1 Al 4 3 1 0 1 F pz 6.924 0 -2 1 4 + 1097 85 1 Al 5 3 1 1 1 F px 6.924 0 -2 1 5 + 1098 85 1 Al 6 3 1 -1 2 F py 5.130 0 -2 1 6 + 1099 85 1 Al 7 3 1 0 2 F pz 5.130 0 -2 1 7 + 1100 85 1 Al 8 3 1 1 2 F px 5.130 0 -2 1 8 + 1101 85 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 1 9 + 1102 85 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 1 10 + 1103 85 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 1 11 + 1104 85 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 1 12 + 1105 85 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 1 13 + 1106 86 1 Al 1 3 0 0 1 F s 5.960 1 -2 1 1 + 1107 86 1 Al 2 3 0 0 2 F s 4.527 1 -2 1 2 + 1108 86 1 Al 3 3 1 -1 1 F py 6.924 1 -2 1 3 + 1109 86 1 Al 4 3 1 0 1 F pz 6.924 1 -2 1 4 + 1110 86 1 Al 5 3 1 1 1 F px 6.924 1 -2 1 5 + 1111 86 1 Al 6 3 1 -1 2 F py 5.130 1 -2 1 6 + 1112 86 1 Al 7 3 1 0 2 F pz 5.130 1 -2 1 7 + 1113 86 1 Al 8 3 1 1 2 F px 5.130 1 -2 1 8 + 1114 86 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 1 9 + 1115 86 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 1 10 + 1116 86 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 1 11 + 1117 86 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 1 12 + 1118 86 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 1 13 + 1119 87 1 Al 1 3 0 0 1 F s 5.960 2 -2 1 1 + 1120 87 1 Al 2 3 0 0 2 F s 4.527 2 -2 1 2 + 1121 87 1 Al 3 3 1 -1 1 F py 6.924 2 -2 1 3 + 1122 87 1 Al 4 3 1 0 1 F pz 6.924 2 -2 1 4 + 1123 87 1 Al 5 3 1 1 1 F px 6.924 2 -2 1 5 + 1124 87 1 Al 6 3 1 -1 2 F py 5.130 2 -2 1 6 + 1125 87 1 Al 7 3 1 0 2 F pz 5.130 2 -2 1 7 + 1126 87 1 Al 8 3 1 1 2 F px 5.130 2 -2 1 8 + 1127 87 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 1 9 + 1128 87 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 1 10 + 1129 87 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 1 11 + 1130 87 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 1 12 + 1131 87 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 1 13 + 1132 88 1 Al 1 3 0 0 1 F s 5.960 3 -2 1 1 + 1133 88 1 Al 2 3 0 0 2 F s 4.527 3 -2 1 2 + 1134 88 1 Al 3 3 1 -1 1 F py 6.924 3 -2 1 3 + 1135 88 1 Al 4 3 1 0 1 F pz 6.924 3 -2 1 4 + 1136 88 1 Al 5 3 1 1 1 F px 6.924 3 -2 1 5 + 1137 88 1 Al 6 3 1 -1 2 F py 5.130 3 -2 1 6 + 1138 88 1 Al 7 3 1 0 2 F pz 5.130 3 -2 1 7 + 1139 88 1 Al 8 3 1 1 2 F px 5.130 3 -2 1 8 + 1140 88 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 1 9 + 1141 88 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 1 10 + 1142 88 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 1 11 + 1143 88 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 1 12 + 1144 88 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 1 13 + 1145 89 1 Al 1 3 0 0 1 F s 5.960 -3 -2 1 1 + 1146 89 1 Al 2 3 0 0 2 F s 4.527 -3 -2 1 2 + 1147 89 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 1 3 + 1148 89 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 1 4 + 1149 89 1 Al 5 3 1 1 1 F px 6.924 -3 -2 1 5 + 1150 89 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 1 6 + 1151 89 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 1 7 + 1152 89 1 Al 8 3 1 1 2 F px 5.130 -3 -2 1 8 + 1153 89 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 1 9 + 1154 89 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 1 10 + 1155 89 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 1 11 + 1156 89 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 1 12 + 1157 89 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 1 13 + 1158 90 1 Al 1 3 0 0 1 F s 5.960 -2 -2 1 1 + 1159 90 1 Al 2 3 0 0 2 F s 4.527 -2 -2 1 2 + 1160 90 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 1 3 + 1161 90 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 1 4 + 1162 90 1 Al 5 3 1 1 1 F px 6.924 -2 -2 1 5 + 1163 90 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 1 6 + 1164 90 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 1 7 + 1165 90 1 Al 8 3 1 1 2 F px 5.130 -2 -2 1 8 + 1166 90 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 1 9 + 1167 90 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 1 10 + 1168 90 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 1 11 + 1169 90 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 1 12 + 1170 90 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 1 13 + 1171 91 1 Al 1 3 0 0 1 F s 5.960 -1 -2 1 1 + 1172 91 1 Al 2 3 0 0 2 F s 4.527 -1 -2 1 2 + 1173 91 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 1 3 + 1174 91 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 1 4 + 1175 91 1 Al 5 3 1 1 1 F px 6.924 -1 -2 1 5 + 1176 91 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 1 6 + 1177 91 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 1 7 + 1178 91 1 Al 8 3 1 1 2 F px 5.130 -1 -2 1 8 + 1179 91 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 1 9 + 1180 91 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 1 10 + 1181 91 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 1 11 + 1182 91 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 1 12 + 1183 91 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 1 13 + 1184 92 1 Al 1 3 0 0 1 F s 5.960 0 -1 1 1 + 1185 92 1 Al 2 3 0 0 2 F s 4.527 0 -1 1 2 + 1186 92 1 Al 3 3 1 -1 1 F py 6.924 0 -1 1 3 + 1187 92 1 Al 4 3 1 0 1 F pz 6.924 0 -1 1 4 + 1188 92 1 Al 5 3 1 1 1 F px 6.924 0 -1 1 5 + 1189 92 1 Al 6 3 1 -1 2 F py 5.130 0 -1 1 6 + 1190 92 1 Al 7 3 1 0 2 F pz 5.130 0 -1 1 7 + 1191 92 1 Al 8 3 1 1 2 F px 5.130 0 -1 1 8 + 1192 92 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 1 9 + 1193 92 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 1 10 + 1194 92 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 1 11 + 1195 92 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 1 12 + 1196 92 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 1 13 + 1197 93 1 Al 1 3 0 0 1 F s 5.960 1 -1 1 1 + 1198 93 1 Al 2 3 0 0 2 F s 4.527 1 -1 1 2 + 1199 93 1 Al 3 3 1 -1 1 F py 6.924 1 -1 1 3 + 1200 93 1 Al 4 3 1 0 1 F pz 6.924 1 -1 1 4 + 1201 93 1 Al 5 3 1 1 1 F px 6.924 1 -1 1 5 + 1202 93 1 Al 6 3 1 -1 2 F py 5.130 1 -1 1 6 + 1203 93 1 Al 7 3 1 0 2 F pz 5.130 1 -1 1 7 + 1204 93 1 Al 8 3 1 1 2 F px 5.130 1 -1 1 8 + 1205 93 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 1 9 + 1206 93 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 1 10 + 1207 93 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 1 11 + 1208 93 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 1 12 + 1209 93 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 1 13 + 1210 94 1 Al 1 3 0 0 1 F s 5.960 2 -1 1 1 + 1211 94 1 Al 2 3 0 0 2 F s 4.527 2 -1 1 2 + 1212 94 1 Al 3 3 1 -1 1 F py 6.924 2 -1 1 3 + 1213 94 1 Al 4 3 1 0 1 F pz 6.924 2 -1 1 4 + 1214 94 1 Al 5 3 1 1 1 F px 6.924 2 -1 1 5 + 1215 94 1 Al 6 3 1 -1 2 F py 5.130 2 -1 1 6 + 1216 94 1 Al 7 3 1 0 2 F pz 5.130 2 -1 1 7 + 1217 94 1 Al 8 3 1 1 2 F px 5.130 2 -1 1 8 + 1218 94 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 1 9 + 1219 94 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 1 10 + 1220 94 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 1 11 + 1221 94 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 1 12 + 1222 94 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 1 13 + 1223 95 1 Al 1 3 0 0 1 F s 5.960 3 -1 1 1 + 1224 95 1 Al 2 3 0 0 2 F s 4.527 3 -1 1 2 + 1225 95 1 Al 3 3 1 -1 1 F py 6.924 3 -1 1 3 + 1226 95 1 Al 4 3 1 0 1 F pz 6.924 3 -1 1 4 + 1227 95 1 Al 5 3 1 1 1 F px 6.924 3 -1 1 5 + 1228 95 1 Al 6 3 1 -1 2 F py 5.130 3 -1 1 6 + 1229 95 1 Al 7 3 1 0 2 F pz 5.130 3 -1 1 7 + 1230 95 1 Al 8 3 1 1 2 F px 5.130 3 -1 1 8 + 1231 95 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 1 9 + 1232 95 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 1 10 + 1233 95 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 1 11 + 1234 95 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 1 12 + 1235 95 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 1 13 + 1236 96 1 Al 1 3 0 0 1 F s 5.960 -3 -1 1 1 + 1237 96 1 Al 2 3 0 0 2 F s 4.527 -3 -1 1 2 + 1238 96 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 1 3 + 1239 96 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 1 4 + 1240 96 1 Al 5 3 1 1 1 F px 6.924 -3 -1 1 5 + 1241 96 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 1 6 + 1242 96 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 1 7 + 1243 96 1 Al 8 3 1 1 2 F px 5.130 -3 -1 1 8 + 1244 96 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 1 9 + 1245 96 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 1 10 + 1246 96 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 1 11 + 1247 96 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 1 12 + 1248 96 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 1 13 + 1249 97 1 Al 1 3 0 0 1 F s 5.960 -2 -1 1 1 + 1250 97 1 Al 2 3 0 0 2 F s 4.527 -2 -1 1 2 + 1251 97 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 1 3 + 1252 97 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 1 4 + 1253 97 1 Al 5 3 1 1 1 F px 6.924 -2 -1 1 5 + 1254 97 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 1 6 + 1255 97 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 1 7 + 1256 97 1 Al 8 3 1 1 2 F px 5.130 -2 -1 1 8 + 1257 97 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 1 9 + 1258 97 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 1 10 + 1259 97 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 1 11 + 1260 97 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 1 12 + 1261 97 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 1 13 + 1262 98 1 Al 1 3 0 0 1 F s 5.960 -1 -1 1 1 + 1263 98 1 Al 2 3 0 0 2 F s 4.527 -1 -1 1 2 + 1264 98 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 1 3 + 1265 98 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 1 4 + 1266 98 1 Al 5 3 1 1 1 F px 6.924 -1 -1 1 5 + 1267 98 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 1 6 + 1268 98 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 1 7 + 1269 98 1 Al 8 3 1 1 2 F px 5.130 -1 -1 1 8 + 1270 98 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 1 9 + 1271 98 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 1 10 + 1272 98 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 1 11 + 1273 98 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 1 12 + 1274 98 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 1 13 + 1275 99 1 Al 1 3 0 0 1 F s 5.960 0 0 2 1 + 1276 99 1 Al 2 3 0 0 2 F s 4.527 0 0 2 2 + 1277 99 1 Al 3 3 1 -1 1 F py 6.924 0 0 2 3 + 1278 99 1 Al 4 3 1 0 1 F pz 6.924 0 0 2 4 + 1279 99 1 Al 5 3 1 1 1 F px 6.924 0 0 2 5 + 1280 99 1 Al 6 3 1 -1 2 F py 5.130 0 0 2 6 + 1281 99 1 Al 7 3 1 0 2 F pz 5.130 0 0 2 7 + 1282 99 1 Al 8 3 1 1 2 F px 5.130 0 0 2 8 + 1283 99 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 2 9 + 1284 99 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 2 10 + 1285 99 1 Al 11 3 2 0 1 F dz2 5.259 0 0 2 11 + 1286 99 1 Al 12 3 2 1 1 F dxz 5.259 0 0 2 12 + 1287 99 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 2 13 + 1288 100 1 Al 1 3 0 0 1 F s 5.960 1 0 2 1 + 1289 100 1 Al 2 3 0 0 2 F s 4.527 1 0 2 2 + 1290 100 1 Al 3 3 1 -1 1 F py 6.924 1 0 2 3 + 1291 100 1 Al 4 3 1 0 1 F pz 6.924 1 0 2 4 + 1292 100 1 Al 5 3 1 1 1 F px 6.924 1 0 2 5 + 1293 100 1 Al 6 3 1 -1 2 F py 5.130 1 0 2 6 + 1294 100 1 Al 7 3 1 0 2 F pz 5.130 1 0 2 7 + 1295 100 1 Al 8 3 1 1 2 F px 5.130 1 0 2 8 + 1296 100 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 2 9 + 1297 100 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 2 10 + 1298 100 1 Al 11 3 2 0 1 F dz2 5.259 1 0 2 11 + 1299 100 1 Al 12 3 2 1 1 F dxz 5.259 1 0 2 12 + 1300 100 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 2 13 + 1301 101 1 Al 1 3 0 0 1 F s 5.960 2 0 2 1 + 1302 101 1 Al 2 3 0 0 2 F s 4.527 2 0 2 2 + 1303 101 1 Al 3 3 1 -1 1 F py 6.924 2 0 2 3 + 1304 101 1 Al 4 3 1 0 1 F pz 6.924 2 0 2 4 + 1305 101 1 Al 5 3 1 1 1 F px 6.924 2 0 2 5 + 1306 101 1 Al 6 3 1 -1 2 F py 5.130 2 0 2 6 + 1307 101 1 Al 7 3 1 0 2 F pz 5.130 2 0 2 7 + 1308 101 1 Al 8 3 1 1 2 F px 5.130 2 0 2 8 + 1309 101 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 2 9 + 1310 101 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 2 10 + 1311 101 1 Al 11 3 2 0 1 F dz2 5.259 2 0 2 11 + 1312 101 1 Al 12 3 2 1 1 F dxz 5.259 2 0 2 12 + 1313 101 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 2 13 + 1314 102 1 Al 1 3 0 0 1 F s 5.960 3 0 2 1 + 1315 102 1 Al 2 3 0 0 2 F s 4.527 3 0 2 2 + 1316 102 1 Al 3 3 1 -1 1 F py 6.924 3 0 2 3 + 1317 102 1 Al 4 3 1 0 1 F pz 6.924 3 0 2 4 + 1318 102 1 Al 5 3 1 1 1 F px 6.924 3 0 2 5 + 1319 102 1 Al 6 3 1 -1 2 F py 5.130 3 0 2 6 + 1320 102 1 Al 7 3 1 0 2 F pz 5.130 3 0 2 7 + 1321 102 1 Al 8 3 1 1 2 F px 5.130 3 0 2 8 + 1322 102 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 2 9 + 1323 102 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 2 10 + 1324 102 1 Al 11 3 2 0 1 F dz2 5.259 3 0 2 11 + 1325 102 1 Al 12 3 2 1 1 F dxz 5.259 3 0 2 12 + 1326 102 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 2 13 + 1327 103 1 Al 1 3 0 0 1 F s 5.960 -3 0 2 1 + 1328 103 1 Al 2 3 0 0 2 F s 4.527 -3 0 2 2 + 1329 103 1 Al 3 3 1 -1 1 F py 6.924 -3 0 2 3 + 1330 103 1 Al 4 3 1 0 1 F pz 6.924 -3 0 2 4 + 1331 103 1 Al 5 3 1 1 1 F px 6.924 -3 0 2 5 + 1332 103 1 Al 6 3 1 -1 2 F py 5.130 -3 0 2 6 + 1333 103 1 Al 7 3 1 0 2 F pz 5.130 -3 0 2 7 + 1334 103 1 Al 8 3 1 1 2 F px 5.130 -3 0 2 8 + 1335 103 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 2 9 + 1336 103 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 2 10 + 1337 103 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 2 11 + 1338 103 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 2 12 + 1339 103 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 2 13 + 1340 104 1 Al 1 3 0 0 1 F s 5.960 -2 0 2 1 + 1341 104 1 Al 2 3 0 0 2 F s 4.527 -2 0 2 2 + 1342 104 1 Al 3 3 1 -1 1 F py 6.924 -2 0 2 3 + 1343 104 1 Al 4 3 1 0 1 F pz 6.924 -2 0 2 4 + 1344 104 1 Al 5 3 1 1 1 F px 6.924 -2 0 2 5 + 1345 104 1 Al 6 3 1 -1 2 F py 5.130 -2 0 2 6 + 1346 104 1 Al 7 3 1 0 2 F pz 5.130 -2 0 2 7 + 1347 104 1 Al 8 3 1 1 2 F px 5.130 -2 0 2 8 + 1348 104 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 2 9 + 1349 104 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 2 10 + 1350 104 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 2 11 + 1351 104 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 2 12 + 1352 104 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 2 13 + 1353 105 1 Al 1 3 0 0 1 F s 5.960 -1 0 2 1 + 1354 105 1 Al 2 3 0 0 2 F s 4.527 -1 0 2 2 + 1355 105 1 Al 3 3 1 -1 1 F py 6.924 -1 0 2 3 + 1356 105 1 Al 4 3 1 0 1 F pz 6.924 -1 0 2 4 + 1357 105 1 Al 5 3 1 1 1 F px 6.924 -1 0 2 5 + 1358 105 1 Al 6 3 1 -1 2 F py 5.130 -1 0 2 6 + 1359 105 1 Al 7 3 1 0 2 F pz 5.130 -1 0 2 7 + 1360 105 1 Al 8 3 1 1 2 F px 5.130 -1 0 2 8 + 1361 105 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 2 9 + 1362 105 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 2 10 + 1363 105 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 2 11 + 1364 105 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 2 12 + 1365 105 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 2 13 + 1366 106 1 Al 1 3 0 0 1 F s 5.960 0 1 2 1 + 1367 106 1 Al 2 3 0 0 2 F s 4.527 0 1 2 2 + 1368 106 1 Al 3 3 1 -1 1 F py 6.924 0 1 2 3 + 1369 106 1 Al 4 3 1 0 1 F pz 6.924 0 1 2 4 + 1370 106 1 Al 5 3 1 1 1 F px 6.924 0 1 2 5 + 1371 106 1 Al 6 3 1 -1 2 F py 5.130 0 1 2 6 + 1372 106 1 Al 7 3 1 0 2 F pz 5.130 0 1 2 7 + 1373 106 1 Al 8 3 1 1 2 F px 5.130 0 1 2 8 + 1374 106 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 2 9 + 1375 106 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 2 10 + 1376 106 1 Al 11 3 2 0 1 F dz2 5.259 0 1 2 11 + 1377 106 1 Al 12 3 2 1 1 F dxz 5.259 0 1 2 12 + 1378 106 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 2 13 + 1379 107 1 Al 1 3 0 0 1 F s 5.960 1 1 2 1 + 1380 107 1 Al 2 3 0 0 2 F s 4.527 1 1 2 2 + 1381 107 1 Al 3 3 1 -1 1 F py 6.924 1 1 2 3 + 1382 107 1 Al 4 3 1 0 1 F pz 6.924 1 1 2 4 + 1383 107 1 Al 5 3 1 1 1 F px 6.924 1 1 2 5 + 1384 107 1 Al 6 3 1 -1 2 F py 5.130 1 1 2 6 + 1385 107 1 Al 7 3 1 0 2 F pz 5.130 1 1 2 7 + 1386 107 1 Al 8 3 1 1 2 F px 5.130 1 1 2 8 + 1387 107 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 2 9 + 1388 107 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 2 10 + 1389 107 1 Al 11 3 2 0 1 F dz2 5.259 1 1 2 11 + 1390 107 1 Al 12 3 2 1 1 F dxz 5.259 1 1 2 12 + 1391 107 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 2 13 + 1392 108 1 Al 1 3 0 0 1 F s 5.960 2 1 2 1 + 1393 108 1 Al 2 3 0 0 2 F s 4.527 2 1 2 2 + 1394 108 1 Al 3 3 1 -1 1 F py 6.924 2 1 2 3 + 1395 108 1 Al 4 3 1 0 1 F pz 6.924 2 1 2 4 + 1396 108 1 Al 5 3 1 1 1 F px 6.924 2 1 2 5 + 1397 108 1 Al 6 3 1 -1 2 F py 5.130 2 1 2 6 + 1398 108 1 Al 7 3 1 0 2 F pz 5.130 2 1 2 7 + 1399 108 1 Al 8 3 1 1 2 F px 5.130 2 1 2 8 + 1400 108 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 2 9 + 1401 108 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 2 10 + 1402 108 1 Al 11 3 2 0 1 F dz2 5.259 2 1 2 11 + 1403 108 1 Al 12 3 2 1 1 F dxz 5.259 2 1 2 12 + 1404 108 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 2 13 + 1405 109 1 Al 1 3 0 0 1 F s 5.960 3 1 2 1 + 1406 109 1 Al 2 3 0 0 2 F s 4.527 3 1 2 2 + 1407 109 1 Al 3 3 1 -1 1 F py 6.924 3 1 2 3 + 1408 109 1 Al 4 3 1 0 1 F pz 6.924 3 1 2 4 + 1409 109 1 Al 5 3 1 1 1 F px 6.924 3 1 2 5 + 1410 109 1 Al 6 3 1 -1 2 F py 5.130 3 1 2 6 + 1411 109 1 Al 7 3 1 0 2 F pz 5.130 3 1 2 7 + 1412 109 1 Al 8 3 1 1 2 F px 5.130 3 1 2 8 + 1413 109 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 2 9 + 1414 109 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 2 10 + 1415 109 1 Al 11 3 2 0 1 F dz2 5.259 3 1 2 11 + 1416 109 1 Al 12 3 2 1 1 F dxz 5.259 3 1 2 12 + 1417 109 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 2 13 + 1418 110 1 Al 1 3 0 0 1 F s 5.960 -3 1 2 1 + 1419 110 1 Al 2 3 0 0 2 F s 4.527 -3 1 2 2 + 1420 110 1 Al 3 3 1 -1 1 F py 6.924 -3 1 2 3 + 1421 110 1 Al 4 3 1 0 1 F pz 6.924 -3 1 2 4 + 1422 110 1 Al 5 3 1 1 1 F px 6.924 -3 1 2 5 + 1423 110 1 Al 6 3 1 -1 2 F py 5.130 -3 1 2 6 + 1424 110 1 Al 7 3 1 0 2 F pz 5.130 -3 1 2 7 + 1425 110 1 Al 8 3 1 1 2 F px 5.130 -3 1 2 8 + 1426 110 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 2 9 + 1427 110 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 2 10 + 1428 110 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 2 11 + 1429 110 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 2 12 + 1430 110 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 2 13 + 1431 111 1 Al 1 3 0 0 1 F s 5.960 -2 1 2 1 + 1432 111 1 Al 2 3 0 0 2 F s 4.527 -2 1 2 2 + 1433 111 1 Al 3 3 1 -1 1 F py 6.924 -2 1 2 3 + 1434 111 1 Al 4 3 1 0 1 F pz 6.924 -2 1 2 4 + 1435 111 1 Al 5 3 1 1 1 F px 6.924 -2 1 2 5 + 1436 111 1 Al 6 3 1 -1 2 F py 5.130 -2 1 2 6 + 1437 111 1 Al 7 3 1 0 2 F pz 5.130 -2 1 2 7 + 1438 111 1 Al 8 3 1 1 2 F px 5.130 -2 1 2 8 + 1439 111 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 2 9 + 1440 111 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 2 10 + 1441 111 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 2 11 + 1442 111 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 2 12 + 1443 111 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 2 13 + 1444 112 1 Al 1 3 0 0 1 F s 5.960 -1 1 2 1 + 1445 112 1 Al 2 3 0 0 2 F s 4.527 -1 1 2 2 + 1446 112 1 Al 3 3 1 -1 1 F py 6.924 -1 1 2 3 + 1447 112 1 Al 4 3 1 0 1 F pz 6.924 -1 1 2 4 + 1448 112 1 Al 5 3 1 1 1 F px 6.924 -1 1 2 5 + 1449 112 1 Al 6 3 1 -1 2 F py 5.130 -1 1 2 6 + 1450 112 1 Al 7 3 1 0 2 F pz 5.130 -1 1 2 7 + 1451 112 1 Al 8 3 1 1 2 F px 5.130 -1 1 2 8 + 1452 112 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 2 9 + 1453 112 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 2 10 + 1454 112 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 2 11 + 1455 112 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 2 12 + 1456 112 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 2 13 + 1457 113 1 Al 1 3 0 0 1 F s 5.960 0 2 2 1 + 1458 113 1 Al 2 3 0 0 2 F s 4.527 0 2 2 2 + 1459 113 1 Al 3 3 1 -1 1 F py 6.924 0 2 2 3 + 1460 113 1 Al 4 3 1 0 1 F pz 6.924 0 2 2 4 + 1461 113 1 Al 5 3 1 1 1 F px 6.924 0 2 2 5 + 1462 113 1 Al 6 3 1 -1 2 F py 5.130 0 2 2 6 + 1463 113 1 Al 7 3 1 0 2 F pz 5.130 0 2 2 7 + 1464 113 1 Al 8 3 1 1 2 F px 5.130 0 2 2 8 + 1465 113 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 2 9 + 1466 113 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 2 10 + 1467 113 1 Al 11 3 2 0 1 F dz2 5.259 0 2 2 11 + 1468 113 1 Al 12 3 2 1 1 F dxz 5.259 0 2 2 12 + 1469 113 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 2 13 + 1470 114 1 Al 1 3 0 0 1 F s 5.960 1 2 2 1 + 1471 114 1 Al 2 3 0 0 2 F s 4.527 1 2 2 2 + 1472 114 1 Al 3 3 1 -1 1 F py 6.924 1 2 2 3 + 1473 114 1 Al 4 3 1 0 1 F pz 6.924 1 2 2 4 + 1474 114 1 Al 5 3 1 1 1 F px 6.924 1 2 2 5 + 1475 114 1 Al 6 3 1 -1 2 F py 5.130 1 2 2 6 + 1476 114 1 Al 7 3 1 0 2 F pz 5.130 1 2 2 7 + 1477 114 1 Al 8 3 1 1 2 F px 5.130 1 2 2 8 + 1478 114 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 2 9 + 1479 114 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 2 10 + 1480 114 1 Al 11 3 2 0 1 F dz2 5.259 1 2 2 11 + 1481 114 1 Al 12 3 2 1 1 F dxz 5.259 1 2 2 12 + 1482 114 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 2 13 + 1483 115 1 Al 1 3 0 0 1 F s 5.960 2 2 2 1 + 1484 115 1 Al 2 3 0 0 2 F s 4.527 2 2 2 2 + 1485 115 1 Al 3 3 1 -1 1 F py 6.924 2 2 2 3 + 1486 115 1 Al 4 3 1 0 1 F pz 6.924 2 2 2 4 + 1487 115 1 Al 5 3 1 1 1 F px 6.924 2 2 2 5 + 1488 115 1 Al 6 3 1 -1 2 F py 5.130 2 2 2 6 + 1489 115 1 Al 7 3 1 0 2 F pz 5.130 2 2 2 7 + 1490 115 1 Al 8 3 1 1 2 F px 5.130 2 2 2 8 + 1491 115 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 2 9 + 1492 115 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 2 10 + 1493 115 1 Al 11 3 2 0 1 F dz2 5.259 2 2 2 11 + 1494 115 1 Al 12 3 2 1 1 F dxz 5.259 2 2 2 12 + 1495 115 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 2 13 + 1496 116 1 Al 1 3 0 0 1 F s 5.960 3 2 2 1 + 1497 116 1 Al 2 3 0 0 2 F s 4.527 3 2 2 2 + 1498 116 1 Al 3 3 1 -1 1 F py 6.924 3 2 2 3 + 1499 116 1 Al 4 3 1 0 1 F pz 6.924 3 2 2 4 + 1500 116 1 Al 5 3 1 1 1 F px 6.924 3 2 2 5 + 1501 116 1 Al 6 3 1 -1 2 F py 5.130 3 2 2 6 + 1502 116 1 Al 7 3 1 0 2 F pz 5.130 3 2 2 7 + 1503 116 1 Al 8 3 1 1 2 F px 5.130 3 2 2 8 + 1504 116 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 2 9 + 1505 116 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 2 10 + 1506 116 1 Al 11 3 2 0 1 F dz2 5.259 3 2 2 11 + 1507 116 1 Al 12 3 2 1 1 F dxz 5.259 3 2 2 12 + 1508 116 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 2 13 + 1509 117 1 Al 1 3 0 0 1 F s 5.960 -3 2 2 1 + 1510 117 1 Al 2 3 0 0 2 F s 4.527 -3 2 2 2 + 1511 117 1 Al 3 3 1 -1 1 F py 6.924 -3 2 2 3 + 1512 117 1 Al 4 3 1 0 1 F pz 6.924 -3 2 2 4 + 1513 117 1 Al 5 3 1 1 1 F px 6.924 -3 2 2 5 + 1514 117 1 Al 6 3 1 -1 2 F py 5.130 -3 2 2 6 + 1515 117 1 Al 7 3 1 0 2 F pz 5.130 -3 2 2 7 + 1516 117 1 Al 8 3 1 1 2 F px 5.130 -3 2 2 8 + 1517 117 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 2 9 + 1518 117 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 2 10 + 1519 117 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 2 11 + 1520 117 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 2 12 + 1521 117 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 2 13 + 1522 118 1 Al 1 3 0 0 1 F s 5.960 -2 2 2 1 + 1523 118 1 Al 2 3 0 0 2 F s 4.527 -2 2 2 2 + 1524 118 1 Al 3 3 1 -1 1 F py 6.924 -2 2 2 3 + 1525 118 1 Al 4 3 1 0 1 F pz 6.924 -2 2 2 4 + 1526 118 1 Al 5 3 1 1 1 F px 6.924 -2 2 2 5 + 1527 118 1 Al 6 3 1 -1 2 F py 5.130 -2 2 2 6 + 1528 118 1 Al 7 3 1 0 2 F pz 5.130 -2 2 2 7 + 1529 118 1 Al 8 3 1 1 2 F px 5.130 -2 2 2 8 + 1530 118 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 2 9 + 1531 118 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 2 10 + 1532 118 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 2 11 + 1533 118 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 2 12 + 1534 118 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 2 13 + 1535 119 1 Al 1 3 0 0 1 F s 5.960 -1 2 2 1 + 1536 119 1 Al 2 3 0 0 2 F s 4.527 -1 2 2 2 + 1537 119 1 Al 3 3 1 -1 1 F py 6.924 -1 2 2 3 + 1538 119 1 Al 4 3 1 0 1 F pz 6.924 -1 2 2 4 + 1539 119 1 Al 5 3 1 1 1 F px 6.924 -1 2 2 5 + 1540 119 1 Al 6 3 1 -1 2 F py 5.130 -1 2 2 6 + 1541 119 1 Al 7 3 1 0 2 F pz 5.130 -1 2 2 7 + 1542 119 1 Al 8 3 1 1 2 F px 5.130 -1 2 2 8 + 1543 119 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 2 9 + 1544 119 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 2 10 + 1545 119 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 2 11 + 1546 119 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 2 12 + 1547 119 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 2 13 + 1548 120 1 Al 1 3 0 0 1 F s 5.960 0 3 2 1 + 1549 120 1 Al 2 3 0 0 2 F s 4.527 0 3 2 2 + 1550 120 1 Al 3 3 1 -1 1 F py 6.924 0 3 2 3 + 1551 120 1 Al 4 3 1 0 1 F pz 6.924 0 3 2 4 + 1552 120 1 Al 5 3 1 1 1 F px 6.924 0 3 2 5 + 1553 120 1 Al 6 3 1 -1 2 F py 5.130 0 3 2 6 + 1554 120 1 Al 7 3 1 0 2 F pz 5.130 0 3 2 7 + 1555 120 1 Al 8 3 1 1 2 F px 5.130 0 3 2 8 + 1556 120 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 2 9 + 1557 120 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 2 10 + 1558 120 1 Al 11 3 2 0 1 F dz2 5.259 0 3 2 11 + 1559 120 1 Al 12 3 2 1 1 F dxz 5.259 0 3 2 12 + 1560 120 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 2 13 + 1561 121 1 Al 1 3 0 0 1 F s 5.960 1 3 2 1 + 1562 121 1 Al 2 3 0 0 2 F s 4.527 1 3 2 2 + 1563 121 1 Al 3 3 1 -1 1 F py 6.924 1 3 2 3 + 1564 121 1 Al 4 3 1 0 1 F pz 6.924 1 3 2 4 + 1565 121 1 Al 5 3 1 1 1 F px 6.924 1 3 2 5 + 1566 121 1 Al 6 3 1 -1 2 F py 5.130 1 3 2 6 + 1567 121 1 Al 7 3 1 0 2 F pz 5.130 1 3 2 7 + 1568 121 1 Al 8 3 1 1 2 F px 5.130 1 3 2 8 + 1569 121 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 2 9 + 1570 121 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 2 10 + 1571 121 1 Al 11 3 2 0 1 F dz2 5.259 1 3 2 11 + 1572 121 1 Al 12 3 2 1 1 F dxz 5.259 1 3 2 12 + 1573 121 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 2 13 + 1574 122 1 Al 1 3 0 0 1 F s 5.960 2 3 2 1 + 1575 122 1 Al 2 3 0 0 2 F s 4.527 2 3 2 2 + 1576 122 1 Al 3 3 1 -1 1 F py 6.924 2 3 2 3 + 1577 122 1 Al 4 3 1 0 1 F pz 6.924 2 3 2 4 + 1578 122 1 Al 5 3 1 1 1 F px 6.924 2 3 2 5 + 1579 122 1 Al 6 3 1 -1 2 F py 5.130 2 3 2 6 + 1580 122 1 Al 7 3 1 0 2 F pz 5.130 2 3 2 7 + 1581 122 1 Al 8 3 1 1 2 F px 5.130 2 3 2 8 + 1582 122 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 2 9 + 1583 122 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 2 10 + 1584 122 1 Al 11 3 2 0 1 F dz2 5.259 2 3 2 11 + 1585 122 1 Al 12 3 2 1 1 F dxz 5.259 2 3 2 12 + 1586 122 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 2 13 + 1587 123 1 Al 1 3 0 0 1 F s 5.960 3 3 2 1 + 1588 123 1 Al 2 3 0 0 2 F s 4.527 3 3 2 2 + 1589 123 1 Al 3 3 1 -1 1 F py 6.924 3 3 2 3 + 1590 123 1 Al 4 3 1 0 1 F pz 6.924 3 3 2 4 + 1591 123 1 Al 5 3 1 1 1 F px 6.924 3 3 2 5 + 1592 123 1 Al 6 3 1 -1 2 F py 5.130 3 3 2 6 + 1593 123 1 Al 7 3 1 0 2 F pz 5.130 3 3 2 7 + 1594 123 1 Al 8 3 1 1 2 F px 5.130 3 3 2 8 + 1595 123 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 2 9 + 1596 123 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 2 10 + 1597 123 1 Al 11 3 2 0 1 F dz2 5.259 3 3 2 11 + 1598 123 1 Al 12 3 2 1 1 F dxz 5.259 3 3 2 12 + 1599 123 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 2 13 + 1600 124 1 Al 1 3 0 0 1 F s 5.960 -3 3 2 1 + 1601 124 1 Al 2 3 0 0 2 F s 4.527 -3 3 2 2 + 1602 124 1 Al 3 3 1 -1 1 F py 6.924 -3 3 2 3 + 1603 124 1 Al 4 3 1 0 1 F pz 6.924 -3 3 2 4 + 1604 124 1 Al 5 3 1 1 1 F px 6.924 -3 3 2 5 + 1605 124 1 Al 6 3 1 -1 2 F py 5.130 -3 3 2 6 + 1606 124 1 Al 7 3 1 0 2 F pz 5.130 -3 3 2 7 + 1607 124 1 Al 8 3 1 1 2 F px 5.130 -3 3 2 8 + 1608 124 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 2 9 + 1609 124 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 2 10 + 1610 124 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 2 11 + 1611 124 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 2 12 + 1612 124 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 2 13 + 1613 125 1 Al 1 3 0 0 1 F s 5.960 -2 3 2 1 + 1614 125 1 Al 2 3 0 0 2 F s 4.527 -2 3 2 2 + 1615 125 1 Al 3 3 1 -1 1 F py 6.924 -2 3 2 3 + 1616 125 1 Al 4 3 1 0 1 F pz 6.924 -2 3 2 4 + 1617 125 1 Al 5 3 1 1 1 F px 6.924 -2 3 2 5 + 1618 125 1 Al 6 3 1 -1 2 F py 5.130 -2 3 2 6 + 1619 125 1 Al 7 3 1 0 2 F pz 5.130 -2 3 2 7 + 1620 125 1 Al 8 3 1 1 2 F px 5.130 -2 3 2 8 + 1621 125 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 2 9 + 1622 125 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 2 10 + 1623 125 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 2 11 + 1624 125 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 2 12 + 1625 125 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 2 13 + 1626 126 1 Al 1 3 0 0 1 F s 5.960 -1 3 2 1 + 1627 126 1 Al 2 3 0 0 2 F s 4.527 -1 3 2 2 + 1628 126 1 Al 3 3 1 -1 1 F py 6.924 -1 3 2 3 + 1629 126 1 Al 4 3 1 0 1 F pz 6.924 -1 3 2 4 + 1630 126 1 Al 5 3 1 1 1 F px 6.924 -1 3 2 5 + 1631 126 1 Al 6 3 1 -1 2 F py 5.130 -1 3 2 6 + 1632 126 1 Al 7 3 1 0 2 F pz 5.130 -1 3 2 7 + 1633 126 1 Al 8 3 1 1 2 F px 5.130 -1 3 2 8 + 1634 126 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 2 9 + 1635 126 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 2 10 + 1636 126 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 2 11 + 1637 126 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 2 12 + 1638 126 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 2 13 + 1639 127 1 Al 1 3 0 0 1 F s 5.960 0 -3 2 1 + 1640 127 1 Al 2 3 0 0 2 F s 4.527 0 -3 2 2 + 1641 127 1 Al 3 3 1 -1 1 F py 6.924 0 -3 2 3 + 1642 127 1 Al 4 3 1 0 1 F pz 6.924 0 -3 2 4 + 1643 127 1 Al 5 3 1 1 1 F px 6.924 0 -3 2 5 + 1644 127 1 Al 6 3 1 -1 2 F py 5.130 0 -3 2 6 + 1645 127 1 Al 7 3 1 0 2 F pz 5.130 0 -3 2 7 + 1646 127 1 Al 8 3 1 1 2 F px 5.130 0 -3 2 8 + 1647 127 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 2 9 + 1648 127 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 2 10 + 1649 127 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 2 11 + 1650 127 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 2 12 + 1651 127 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 2 13 + 1652 128 1 Al 1 3 0 0 1 F s 5.960 1 -3 2 1 + 1653 128 1 Al 2 3 0 0 2 F s 4.527 1 -3 2 2 + 1654 128 1 Al 3 3 1 -1 1 F py 6.924 1 -3 2 3 + 1655 128 1 Al 4 3 1 0 1 F pz 6.924 1 -3 2 4 + 1656 128 1 Al 5 3 1 1 1 F px 6.924 1 -3 2 5 + 1657 128 1 Al 6 3 1 -1 2 F py 5.130 1 -3 2 6 + 1658 128 1 Al 7 3 1 0 2 F pz 5.130 1 -3 2 7 + 1659 128 1 Al 8 3 1 1 2 F px 5.130 1 -3 2 8 + 1660 128 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 2 9 + 1661 128 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 2 10 + 1662 128 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 2 11 + 1663 128 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 2 12 + 1664 128 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 2 13 + 1665 129 1 Al 1 3 0 0 1 F s 5.960 2 -3 2 1 + 1666 129 1 Al 2 3 0 0 2 F s 4.527 2 -3 2 2 + 1667 129 1 Al 3 3 1 -1 1 F py 6.924 2 -3 2 3 + 1668 129 1 Al 4 3 1 0 1 F pz 6.924 2 -3 2 4 + 1669 129 1 Al 5 3 1 1 1 F px 6.924 2 -3 2 5 + 1670 129 1 Al 6 3 1 -1 2 F py 5.130 2 -3 2 6 + 1671 129 1 Al 7 3 1 0 2 F pz 5.130 2 -3 2 7 + 1672 129 1 Al 8 3 1 1 2 F px 5.130 2 -3 2 8 + 1673 129 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 2 9 + 1674 129 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 2 10 + 1675 129 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 2 11 + 1676 129 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 2 12 + 1677 129 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 2 13 + 1678 130 1 Al 1 3 0 0 1 F s 5.960 3 -3 2 1 + 1679 130 1 Al 2 3 0 0 2 F s 4.527 3 -3 2 2 + 1680 130 1 Al 3 3 1 -1 1 F py 6.924 3 -3 2 3 + 1681 130 1 Al 4 3 1 0 1 F pz 6.924 3 -3 2 4 + 1682 130 1 Al 5 3 1 1 1 F px 6.924 3 -3 2 5 + 1683 130 1 Al 6 3 1 -1 2 F py 5.130 3 -3 2 6 + 1684 130 1 Al 7 3 1 0 2 F pz 5.130 3 -3 2 7 + 1685 130 1 Al 8 3 1 1 2 F px 5.130 3 -3 2 8 + 1686 130 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 2 9 + 1687 130 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 2 10 + 1688 130 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 2 11 + 1689 130 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 2 12 + 1690 130 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 2 13 + 1691 131 1 Al 1 3 0 0 1 F s 5.960 -3 -3 2 1 + 1692 131 1 Al 2 3 0 0 2 F s 4.527 -3 -3 2 2 + 1693 131 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 2 3 + 1694 131 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 2 4 + 1695 131 1 Al 5 3 1 1 1 F px 6.924 -3 -3 2 5 + 1696 131 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 2 6 + 1697 131 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 2 7 + 1698 131 1 Al 8 3 1 1 2 F px 5.130 -3 -3 2 8 + 1699 131 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 2 9 + 1700 131 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 2 10 + 1701 131 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 2 11 + 1702 131 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 2 12 + 1703 131 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 2 13 + 1704 132 1 Al 1 3 0 0 1 F s 5.960 -2 -3 2 1 + 1705 132 1 Al 2 3 0 0 2 F s 4.527 -2 -3 2 2 + 1706 132 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 2 3 + 1707 132 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 2 4 + 1708 132 1 Al 5 3 1 1 1 F px 6.924 -2 -3 2 5 + 1709 132 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 2 6 + 1710 132 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 2 7 + 1711 132 1 Al 8 3 1 1 2 F px 5.130 -2 -3 2 8 + 1712 132 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 2 9 + 1713 132 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 2 10 + 1714 132 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 2 11 + 1715 132 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 2 12 + 1716 132 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 2 13 + 1717 133 1 Al 1 3 0 0 1 F s 5.960 -1 -3 2 1 + 1718 133 1 Al 2 3 0 0 2 F s 4.527 -1 -3 2 2 + 1719 133 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 2 3 + 1720 133 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 2 4 + 1721 133 1 Al 5 3 1 1 1 F px 6.924 -1 -3 2 5 + 1722 133 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 2 6 + 1723 133 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 2 7 + 1724 133 1 Al 8 3 1 1 2 F px 5.130 -1 -3 2 8 + 1725 133 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 2 9 + 1726 133 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 2 10 + 1727 133 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 2 11 + 1728 133 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 2 12 + 1729 133 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 2 13 + 1730 134 1 Al 1 3 0 0 1 F s 5.960 0 -2 2 1 + 1731 134 1 Al 2 3 0 0 2 F s 4.527 0 -2 2 2 + 1732 134 1 Al 3 3 1 -1 1 F py 6.924 0 -2 2 3 + 1733 134 1 Al 4 3 1 0 1 F pz 6.924 0 -2 2 4 + 1734 134 1 Al 5 3 1 1 1 F px 6.924 0 -2 2 5 + 1735 134 1 Al 6 3 1 -1 2 F py 5.130 0 -2 2 6 + 1736 134 1 Al 7 3 1 0 2 F pz 5.130 0 -2 2 7 + 1737 134 1 Al 8 3 1 1 2 F px 5.130 0 -2 2 8 + 1738 134 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 2 9 + 1739 134 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 2 10 + 1740 134 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 2 11 + 1741 134 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 2 12 + 1742 134 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 2 13 + 1743 135 1 Al 1 3 0 0 1 F s 5.960 1 -2 2 1 + 1744 135 1 Al 2 3 0 0 2 F s 4.527 1 -2 2 2 + 1745 135 1 Al 3 3 1 -1 1 F py 6.924 1 -2 2 3 + 1746 135 1 Al 4 3 1 0 1 F pz 6.924 1 -2 2 4 + 1747 135 1 Al 5 3 1 1 1 F px 6.924 1 -2 2 5 + 1748 135 1 Al 6 3 1 -1 2 F py 5.130 1 -2 2 6 + 1749 135 1 Al 7 3 1 0 2 F pz 5.130 1 -2 2 7 + 1750 135 1 Al 8 3 1 1 2 F px 5.130 1 -2 2 8 + 1751 135 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 2 9 + 1752 135 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 2 10 + 1753 135 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 2 11 + 1754 135 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 2 12 + 1755 135 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 2 13 + 1756 136 1 Al 1 3 0 0 1 F s 5.960 2 -2 2 1 + 1757 136 1 Al 2 3 0 0 2 F s 4.527 2 -2 2 2 + 1758 136 1 Al 3 3 1 -1 1 F py 6.924 2 -2 2 3 + 1759 136 1 Al 4 3 1 0 1 F pz 6.924 2 -2 2 4 + 1760 136 1 Al 5 3 1 1 1 F px 6.924 2 -2 2 5 + 1761 136 1 Al 6 3 1 -1 2 F py 5.130 2 -2 2 6 + 1762 136 1 Al 7 3 1 0 2 F pz 5.130 2 -2 2 7 + 1763 136 1 Al 8 3 1 1 2 F px 5.130 2 -2 2 8 + 1764 136 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 2 9 + 1765 136 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 2 10 + 1766 136 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 2 11 + 1767 136 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 2 12 + 1768 136 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 2 13 + 1769 137 1 Al 1 3 0 0 1 F s 5.960 3 -2 2 1 + 1770 137 1 Al 2 3 0 0 2 F s 4.527 3 -2 2 2 + 1771 137 1 Al 3 3 1 -1 1 F py 6.924 3 -2 2 3 + 1772 137 1 Al 4 3 1 0 1 F pz 6.924 3 -2 2 4 + 1773 137 1 Al 5 3 1 1 1 F px 6.924 3 -2 2 5 + 1774 137 1 Al 6 3 1 -1 2 F py 5.130 3 -2 2 6 + 1775 137 1 Al 7 3 1 0 2 F pz 5.130 3 -2 2 7 + 1776 137 1 Al 8 3 1 1 2 F px 5.130 3 -2 2 8 + 1777 137 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 2 9 + 1778 137 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 2 10 + 1779 137 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 2 11 + 1780 137 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 2 12 + 1781 137 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 2 13 + 1782 138 1 Al 1 3 0 0 1 F s 5.960 -3 -2 2 1 + 1783 138 1 Al 2 3 0 0 2 F s 4.527 -3 -2 2 2 + 1784 138 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 2 3 + 1785 138 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 2 4 + 1786 138 1 Al 5 3 1 1 1 F px 6.924 -3 -2 2 5 + 1787 138 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 2 6 + 1788 138 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 2 7 + 1789 138 1 Al 8 3 1 1 2 F px 5.130 -3 -2 2 8 + 1790 138 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 2 9 + 1791 138 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 2 10 + 1792 138 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 2 11 + 1793 138 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 2 12 + 1794 138 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 2 13 + 1795 139 1 Al 1 3 0 0 1 F s 5.960 -2 -2 2 1 + 1796 139 1 Al 2 3 0 0 2 F s 4.527 -2 -2 2 2 + 1797 139 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 2 3 + 1798 139 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 2 4 + 1799 139 1 Al 5 3 1 1 1 F px 6.924 -2 -2 2 5 + 1800 139 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 2 6 + 1801 139 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 2 7 + 1802 139 1 Al 8 3 1 1 2 F px 5.130 -2 -2 2 8 + 1803 139 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 2 9 + 1804 139 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 2 10 + 1805 139 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 2 11 + 1806 139 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 2 12 + 1807 139 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 2 13 + 1808 140 1 Al 1 3 0 0 1 F s 5.960 -1 -2 2 1 + 1809 140 1 Al 2 3 0 0 2 F s 4.527 -1 -2 2 2 + 1810 140 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 2 3 + 1811 140 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 2 4 + 1812 140 1 Al 5 3 1 1 1 F px 6.924 -1 -2 2 5 + 1813 140 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 2 6 + 1814 140 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 2 7 + 1815 140 1 Al 8 3 1 1 2 F px 5.130 -1 -2 2 8 + 1816 140 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 2 9 + 1817 140 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 2 10 + 1818 140 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 2 11 + 1819 140 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 2 12 + 1820 140 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 2 13 + 1821 141 1 Al 1 3 0 0 1 F s 5.960 0 -1 2 1 + 1822 141 1 Al 2 3 0 0 2 F s 4.527 0 -1 2 2 + 1823 141 1 Al 3 3 1 -1 1 F py 6.924 0 -1 2 3 + 1824 141 1 Al 4 3 1 0 1 F pz 6.924 0 -1 2 4 + 1825 141 1 Al 5 3 1 1 1 F px 6.924 0 -1 2 5 + 1826 141 1 Al 6 3 1 -1 2 F py 5.130 0 -1 2 6 + 1827 141 1 Al 7 3 1 0 2 F pz 5.130 0 -1 2 7 + 1828 141 1 Al 8 3 1 1 2 F px 5.130 0 -1 2 8 + 1829 141 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 2 9 + 1830 141 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 2 10 + 1831 141 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 2 11 + 1832 141 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 2 12 + 1833 141 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 2 13 + 1834 142 1 Al 1 3 0 0 1 F s 5.960 1 -1 2 1 + 1835 142 1 Al 2 3 0 0 2 F s 4.527 1 -1 2 2 + 1836 142 1 Al 3 3 1 -1 1 F py 6.924 1 -1 2 3 + 1837 142 1 Al 4 3 1 0 1 F pz 6.924 1 -1 2 4 + 1838 142 1 Al 5 3 1 1 1 F px 6.924 1 -1 2 5 + 1839 142 1 Al 6 3 1 -1 2 F py 5.130 1 -1 2 6 + 1840 142 1 Al 7 3 1 0 2 F pz 5.130 1 -1 2 7 + 1841 142 1 Al 8 3 1 1 2 F px 5.130 1 -1 2 8 + 1842 142 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 2 9 + 1843 142 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 2 10 + 1844 142 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 2 11 + 1845 142 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 2 12 + 1846 142 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 2 13 + 1847 143 1 Al 1 3 0 0 1 F s 5.960 2 -1 2 1 + 1848 143 1 Al 2 3 0 0 2 F s 4.527 2 -1 2 2 + 1849 143 1 Al 3 3 1 -1 1 F py 6.924 2 -1 2 3 + 1850 143 1 Al 4 3 1 0 1 F pz 6.924 2 -1 2 4 + 1851 143 1 Al 5 3 1 1 1 F px 6.924 2 -1 2 5 + 1852 143 1 Al 6 3 1 -1 2 F py 5.130 2 -1 2 6 + 1853 143 1 Al 7 3 1 0 2 F pz 5.130 2 -1 2 7 + 1854 143 1 Al 8 3 1 1 2 F px 5.130 2 -1 2 8 + 1855 143 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 2 9 + 1856 143 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 2 10 + 1857 143 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 2 11 + 1858 143 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 2 12 + 1859 143 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 2 13 + 1860 144 1 Al 1 3 0 0 1 F s 5.960 3 -1 2 1 + 1861 144 1 Al 2 3 0 0 2 F s 4.527 3 -1 2 2 + 1862 144 1 Al 3 3 1 -1 1 F py 6.924 3 -1 2 3 + 1863 144 1 Al 4 3 1 0 1 F pz 6.924 3 -1 2 4 + 1864 144 1 Al 5 3 1 1 1 F px 6.924 3 -1 2 5 + 1865 144 1 Al 6 3 1 -1 2 F py 5.130 3 -1 2 6 + 1866 144 1 Al 7 3 1 0 2 F pz 5.130 3 -1 2 7 + 1867 144 1 Al 8 3 1 1 2 F px 5.130 3 -1 2 8 + 1868 144 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 2 9 + 1869 144 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 2 10 + 1870 144 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 2 11 + 1871 144 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 2 12 + 1872 144 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 2 13 + 1873 145 1 Al 1 3 0 0 1 F s 5.960 -3 -1 2 1 + 1874 145 1 Al 2 3 0 0 2 F s 4.527 -3 -1 2 2 + 1875 145 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 2 3 + 1876 145 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 2 4 + 1877 145 1 Al 5 3 1 1 1 F px 6.924 -3 -1 2 5 + 1878 145 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 2 6 + 1879 145 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 2 7 + 1880 145 1 Al 8 3 1 1 2 F px 5.130 -3 -1 2 8 + 1881 145 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 2 9 + 1882 145 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 2 10 + 1883 145 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 2 11 + 1884 145 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 2 12 + 1885 145 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 2 13 + 1886 146 1 Al 1 3 0 0 1 F s 5.960 -2 -1 2 1 + 1887 146 1 Al 2 3 0 0 2 F s 4.527 -2 -1 2 2 + 1888 146 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 2 3 + 1889 146 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 2 4 + 1890 146 1 Al 5 3 1 1 1 F px 6.924 -2 -1 2 5 + 1891 146 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 2 6 + 1892 146 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 2 7 + 1893 146 1 Al 8 3 1 1 2 F px 5.130 -2 -1 2 8 + 1894 146 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 2 9 + 1895 146 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 2 10 + 1896 146 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 2 11 + 1897 146 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 2 12 + 1898 146 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 2 13 + 1899 147 1 Al 1 3 0 0 1 F s 5.960 -1 -1 2 1 + 1900 147 1 Al 2 3 0 0 2 F s 4.527 -1 -1 2 2 + 1901 147 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 2 3 + 1902 147 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 2 4 + 1903 147 1 Al 5 3 1 1 1 F px 6.924 -1 -1 2 5 + 1904 147 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 2 6 + 1905 147 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 2 7 + 1906 147 1 Al 8 3 1 1 2 F px 5.130 -1 -1 2 8 + 1907 147 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 2 9 + 1908 147 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 2 10 + 1909 147 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 2 11 + 1910 147 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 2 12 + 1911 147 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 2 13 + 1912 148 1 Al 1 3 0 0 1 F s 5.960 0 0 3 1 + 1913 148 1 Al 2 3 0 0 2 F s 4.527 0 0 3 2 + 1914 148 1 Al 3 3 1 -1 1 F py 6.924 0 0 3 3 + 1915 148 1 Al 4 3 1 0 1 F pz 6.924 0 0 3 4 + 1916 148 1 Al 5 3 1 1 1 F px 6.924 0 0 3 5 + 1917 148 1 Al 6 3 1 -1 2 F py 5.130 0 0 3 6 + 1918 148 1 Al 7 3 1 0 2 F pz 5.130 0 0 3 7 + 1919 148 1 Al 8 3 1 1 2 F px 5.130 0 0 3 8 + 1920 148 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 3 9 + 1921 148 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 3 10 + 1922 148 1 Al 11 3 2 0 1 F dz2 5.259 0 0 3 11 + 1923 148 1 Al 12 3 2 1 1 F dxz 5.259 0 0 3 12 + 1924 148 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 3 13 + 1925 149 1 Al 1 3 0 0 1 F s 5.960 1 0 3 1 + 1926 149 1 Al 2 3 0 0 2 F s 4.527 1 0 3 2 + 1927 149 1 Al 3 3 1 -1 1 F py 6.924 1 0 3 3 + 1928 149 1 Al 4 3 1 0 1 F pz 6.924 1 0 3 4 + 1929 149 1 Al 5 3 1 1 1 F px 6.924 1 0 3 5 + 1930 149 1 Al 6 3 1 -1 2 F py 5.130 1 0 3 6 + 1931 149 1 Al 7 3 1 0 2 F pz 5.130 1 0 3 7 + 1932 149 1 Al 8 3 1 1 2 F px 5.130 1 0 3 8 + 1933 149 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 3 9 + 1934 149 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 3 10 + 1935 149 1 Al 11 3 2 0 1 F dz2 5.259 1 0 3 11 + 1936 149 1 Al 12 3 2 1 1 F dxz 5.259 1 0 3 12 + 1937 149 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 3 13 + 1938 150 1 Al 1 3 0 0 1 F s 5.960 2 0 3 1 + 1939 150 1 Al 2 3 0 0 2 F s 4.527 2 0 3 2 + 1940 150 1 Al 3 3 1 -1 1 F py 6.924 2 0 3 3 + 1941 150 1 Al 4 3 1 0 1 F pz 6.924 2 0 3 4 + 1942 150 1 Al 5 3 1 1 1 F px 6.924 2 0 3 5 + 1943 150 1 Al 6 3 1 -1 2 F py 5.130 2 0 3 6 + 1944 150 1 Al 7 3 1 0 2 F pz 5.130 2 0 3 7 + 1945 150 1 Al 8 3 1 1 2 F px 5.130 2 0 3 8 + 1946 150 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 3 9 + 1947 150 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 3 10 + 1948 150 1 Al 11 3 2 0 1 F dz2 5.259 2 0 3 11 + 1949 150 1 Al 12 3 2 1 1 F dxz 5.259 2 0 3 12 + 1950 150 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 3 13 + 1951 151 1 Al 1 3 0 0 1 F s 5.960 3 0 3 1 + 1952 151 1 Al 2 3 0 0 2 F s 4.527 3 0 3 2 + 1953 151 1 Al 3 3 1 -1 1 F py 6.924 3 0 3 3 + 1954 151 1 Al 4 3 1 0 1 F pz 6.924 3 0 3 4 + 1955 151 1 Al 5 3 1 1 1 F px 6.924 3 0 3 5 + 1956 151 1 Al 6 3 1 -1 2 F py 5.130 3 0 3 6 + 1957 151 1 Al 7 3 1 0 2 F pz 5.130 3 0 3 7 + 1958 151 1 Al 8 3 1 1 2 F px 5.130 3 0 3 8 + 1959 151 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 3 9 + 1960 151 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 3 10 + 1961 151 1 Al 11 3 2 0 1 F dz2 5.259 3 0 3 11 + 1962 151 1 Al 12 3 2 1 1 F dxz 5.259 3 0 3 12 + 1963 151 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 3 13 + 1964 152 1 Al 1 3 0 0 1 F s 5.960 -3 0 3 1 + 1965 152 1 Al 2 3 0 0 2 F s 4.527 -3 0 3 2 + 1966 152 1 Al 3 3 1 -1 1 F py 6.924 -3 0 3 3 + 1967 152 1 Al 4 3 1 0 1 F pz 6.924 -3 0 3 4 + 1968 152 1 Al 5 3 1 1 1 F px 6.924 -3 0 3 5 + 1969 152 1 Al 6 3 1 -1 2 F py 5.130 -3 0 3 6 + 1970 152 1 Al 7 3 1 0 2 F pz 5.130 -3 0 3 7 + 1971 152 1 Al 8 3 1 1 2 F px 5.130 -3 0 3 8 + 1972 152 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 3 9 + 1973 152 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 3 10 + 1974 152 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 3 11 + 1975 152 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 3 12 + 1976 152 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 3 13 + 1977 153 1 Al 1 3 0 0 1 F s 5.960 -2 0 3 1 + 1978 153 1 Al 2 3 0 0 2 F s 4.527 -2 0 3 2 + 1979 153 1 Al 3 3 1 -1 1 F py 6.924 -2 0 3 3 + 1980 153 1 Al 4 3 1 0 1 F pz 6.924 -2 0 3 4 + 1981 153 1 Al 5 3 1 1 1 F px 6.924 -2 0 3 5 + 1982 153 1 Al 6 3 1 -1 2 F py 5.130 -2 0 3 6 + 1983 153 1 Al 7 3 1 0 2 F pz 5.130 -2 0 3 7 + 1984 153 1 Al 8 3 1 1 2 F px 5.130 -2 0 3 8 + 1985 153 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 3 9 + 1986 153 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 3 10 + 1987 153 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 3 11 + 1988 153 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 3 12 + 1989 153 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 3 13 + 1990 154 1 Al 1 3 0 0 1 F s 5.960 -1 0 3 1 + 1991 154 1 Al 2 3 0 0 2 F s 4.527 -1 0 3 2 + 1992 154 1 Al 3 3 1 -1 1 F py 6.924 -1 0 3 3 + 1993 154 1 Al 4 3 1 0 1 F pz 6.924 -1 0 3 4 + 1994 154 1 Al 5 3 1 1 1 F px 6.924 -1 0 3 5 + 1995 154 1 Al 6 3 1 -1 2 F py 5.130 -1 0 3 6 + 1996 154 1 Al 7 3 1 0 2 F pz 5.130 -1 0 3 7 + 1997 154 1 Al 8 3 1 1 2 F px 5.130 -1 0 3 8 + 1998 154 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 3 9 + 1999 154 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 3 10 + 2000 154 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 3 11 + 2001 154 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 3 12 + 2002 154 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 3 13 + 2003 155 1 Al 1 3 0 0 1 F s 5.960 0 1 3 1 + 2004 155 1 Al 2 3 0 0 2 F s 4.527 0 1 3 2 + 2005 155 1 Al 3 3 1 -1 1 F py 6.924 0 1 3 3 + 2006 155 1 Al 4 3 1 0 1 F pz 6.924 0 1 3 4 + 2007 155 1 Al 5 3 1 1 1 F px 6.924 0 1 3 5 + 2008 155 1 Al 6 3 1 -1 2 F py 5.130 0 1 3 6 + 2009 155 1 Al 7 3 1 0 2 F pz 5.130 0 1 3 7 + 2010 155 1 Al 8 3 1 1 2 F px 5.130 0 1 3 8 + 2011 155 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 3 9 + 2012 155 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 3 10 + 2013 155 1 Al 11 3 2 0 1 F dz2 5.259 0 1 3 11 + 2014 155 1 Al 12 3 2 1 1 F dxz 5.259 0 1 3 12 + 2015 155 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 3 13 + 2016 156 1 Al 1 3 0 0 1 F s 5.960 1 1 3 1 + 2017 156 1 Al 2 3 0 0 2 F s 4.527 1 1 3 2 + 2018 156 1 Al 3 3 1 -1 1 F py 6.924 1 1 3 3 + 2019 156 1 Al 4 3 1 0 1 F pz 6.924 1 1 3 4 + 2020 156 1 Al 5 3 1 1 1 F px 6.924 1 1 3 5 + 2021 156 1 Al 6 3 1 -1 2 F py 5.130 1 1 3 6 + 2022 156 1 Al 7 3 1 0 2 F pz 5.130 1 1 3 7 + 2023 156 1 Al 8 3 1 1 2 F px 5.130 1 1 3 8 + 2024 156 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 3 9 + 2025 156 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 3 10 + 2026 156 1 Al 11 3 2 0 1 F dz2 5.259 1 1 3 11 + 2027 156 1 Al 12 3 2 1 1 F dxz 5.259 1 1 3 12 + 2028 156 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 3 13 + 2029 157 1 Al 1 3 0 0 1 F s 5.960 2 1 3 1 + 2030 157 1 Al 2 3 0 0 2 F s 4.527 2 1 3 2 + 2031 157 1 Al 3 3 1 -1 1 F py 6.924 2 1 3 3 + 2032 157 1 Al 4 3 1 0 1 F pz 6.924 2 1 3 4 + 2033 157 1 Al 5 3 1 1 1 F px 6.924 2 1 3 5 + 2034 157 1 Al 6 3 1 -1 2 F py 5.130 2 1 3 6 + 2035 157 1 Al 7 3 1 0 2 F pz 5.130 2 1 3 7 + 2036 157 1 Al 8 3 1 1 2 F px 5.130 2 1 3 8 + 2037 157 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 3 9 + 2038 157 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 3 10 + 2039 157 1 Al 11 3 2 0 1 F dz2 5.259 2 1 3 11 + 2040 157 1 Al 12 3 2 1 1 F dxz 5.259 2 1 3 12 + 2041 157 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 3 13 + 2042 158 1 Al 1 3 0 0 1 F s 5.960 3 1 3 1 + 2043 158 1 Al 2 3 0 0 2 F s 4.527 3 1 3 2 + 2044 158 1 Al 3 3 1 -1 1 F py 6.924 3 1 3 3 + 2045 158 1 Al 4 3 1 0 1 F pz 6.924 3 1 3 4 + 2046 158 1 Al 5 3 1 1 1 F px 6.924 3 1 3 5 + 2047 158 1 Al 6 3 1 -1 2 F py 5.130 3 1 3 6 + 2048 158 1 Al 7 3 1 0 2 F pz 5.130 3 1 3 7 + 2049 158 1 Al 8 3 1 1 2 F px 5.130 3 1 3 8 + 2050 158 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 3 9 + 2051 158 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 3 10 + 2052 158 1 Al 11 3 2 0 1 F dz2 5.259 3 1 3 11 + 2053 158 1 Al 12 3 2 1 1 F dxz 5.259 3 1 3 12 + 2054 158 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 3 13 + 2055 159 1 Al 1 3 0 0 1 F s 5.960 -3 1 3 1 + 2056 159 1 Al 2 3 0 0 2 F s 4.527 -3 1 3 2 + 2057 159 1 Al 3 3 1 -1 1 F py 6.924 -3 1 3 3 + 2058 159 1 Al 4 3 1 0 1 F pz 6.924 -3 1 3 4 + 2059 159 1 Al 5 3 1 1 1 F px 6.924 -3 1 3 5 + 2060 159 1 Al 6 3 1 -1 2 F py 5.130 -3 1 3 6 + 2061 159 1 Al 7 3 1 0 2 F pz 5.130 -3 1 3 7 + 2062 159 1 Al 8 3 1 1 2 F px 5.130 -3 1 3 8 + 2063 159 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 3 9 + 2064 159 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 3 10 + 2065 159 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 3 11 + 2066 159 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 3 12 + 2067 159 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 3 13 + 2068 160 1 Al 1 3 0 0 1 F s 5.960 -2 1 3 1 + 2069 160 1 Al 2 3 0 0 2 F s 4.527 -2 1 3 2 + 2070 160 1 Al 3 3 1 -1 1 F py 6.924 -2 1 3 3 + 2071 160 1 Al 4 3 1 0 1 F pz 6.924 -2 1 3 4 + 2072 160 1 Al 5 3 1 1 1 F px 6.924 -2 1 3 5 + 2073 160 1 Al 6 3 1 -1 2 F py 5.130 -2 1 3 6 + 2074 160 1 Al 7 3 1 0 2 F pz 5.130 -2 1 3 7 + 2075 160 1 Al 8 3 1 1 2 F px 5.130 -2 1 3 8 + 2076 160 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 3 9 + 2077 160 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 3 10 + 2078 160 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 3 11 + 2079 160 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 3 12 + 2080 160 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 3 13 + 2081 161 1 Al 1 3 0 0 1 F s 5.960 -1 1 3 1 + 2082 161 1 Al 2 3 0 0 2 F s 4.527 -1 1 3 2 + 2083 161 1 Al 3 3 1 -1 1 F py 6.924 -1 1 3 3 + 2084 161 1 Al 4 3 1 0 1 F pz 6.924 -1 1 3 4 + 2085 161 1 Al 5 3 1 1 1 F px 6.924 -1 1 3 5 + 2086 161 1 Al 6 3 1 -1 2 F py 5.130 -1 1 3 6 + 2087 161 1 Al 7 3 1 0 2 F pz 5.130 -1 1 3 7 + 2088 161 1 Al 8 3 1 1 2 F px 5.130 -1 1 3 8 + 2089 161 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 3 9 + 2090 161 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 3 10 + 2091 161 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 3 11 + 2092 161 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 3 12 + 2093 161 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 3 13 + 2094 162 1 Al 1 3 0 0 1 F s 5.960 0 2 3 1 + 2095 162 1 Al 2 3 0 0 2 F s 4.527 0 2 3 2 + 2096 162 1 Al 3 3 1 -1 1 F py 6.924 0 2 3 3 + 2097 162 1 Al 4 3 1 0 1 F pz 6.924 0 2 3 4 + 2098 162 1 Al 5 3 1 1 1 F px 6.924 0 2 3 5 + 2099 162 1 Al 6 3 1 -1 2 F py 5.130 0 2 3 6 + 2100 162 1 Al 7 3 1 0 2 F pz 5.130 0 2 3 7 + 2101 162 1 Al 8 3 1 1 2 F px 5.130 0 2 3 8 + 2102 162 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 3 9 + 2103 162 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 3 10 + 2104 162 1 Al 11 3 2 0 1 F dz2 5.259 0 2 3 11 + 2105 162 1 Al 12 3 2 1 1 F dxz 5.259 0 2 3 12 + 2106 162 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 3 13 + 2107 163 1 Al 1 3 0 0 1 F s 5.960 1 2 3 1 + 2108 163 1 Al 2 3 0 0 2 F s 4.527 1 2 3 2 + 2109 163 1 Al 3 3 1 -1 1 F py 6.924 1 2 3 3 + 2110 163 1 Al 4 3 1 0 1 F pz 6.924 1 2 3 4 + 2111 163 1 Al 5 3 1 1 1 F px 6.924 1 2 3 5 + 2112 163 1 Al 6 3 1 -1 2 F py 5.130 1 2 3 6 + 2113 163 1 Al 7 3 1 0 2 F pz 5.130 1 2 3 7 + 2114 163 1 Al 8 3 1 1 2 F px 5.130 1 2 3 8 + 2115 163 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 3 9 + 2116 163 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 3 10 + 2117 163 1 Al 11 3 2 0 1 F dz2 5.259 1 2 3 11 + 2118 163 1 Al 12 3 2 1 1 F dxz 5.259 1 2 3 12 + 2119 163 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 3 13 + 2120 164 1 Al 1 3 0 0 1 F s 5.960 2 2 3 1 + 2121 164 1 Al 2 3 0 0 2 F s 4.527 2 2 3 2 + 2122 164 1 Al 3 3 1 -1 1 F py 6.924 2 2 3 3 + 2123 164 1 Al 4 3 1 0 1 F pz 6.924 2 2 3 4 + 2124 164 1 Al 5 3 1 1 1 F px 6.924 2 2 3 5 + 2125 164 1 Al 6 3 1 -1 2 F py 5.130 2 2 3 6 + 2126 164 1 Al 7 3 1 0 2 F pz 5.130 2 2 3 7 + 2127 164 1 Al 8 3 1 1 2 F px 5.130 2 2 3 8 + 2128 164 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 3 9 + 2129 164 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 3 10 + 2130 164 1 Al 11 3 2 0 1 F dz2 5.259 2 2 3 11 + 2131 164 1 Al 12 3 2 1 1 F dxz 5.259 2 2 3 12 + 2132 164 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 3 13 + 2133 165 1 Al 1 3 0 0 1 F s 5.960 3 2 3 1 + 2134 165 1 Al 2 3 0 0 2 F s 4.527 3 2 3 2 + 2135 165 1 Al 3 3 1 -1 1 F py 6.924 3 2 3 3 + 2136 165 1 Al 4 3 1 0 1 F pz 6.924 3 2 3 4 + 2137 165 1 Al 5 3 1 1 1 F px 6.924 3 2 3 5 + 2138 165 1 Al 6 3 1 -1 2 F py 5.130 3 2 3 6 + 2139 165 1 Al 7 3 1 0 2 F pz 5.130 3 2 3 7 + 2140 165 1 Al 8 3 1 1 2 F px 5.130 3 2 3 8 + 2141 165 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 3 9 + 2142 165 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 3 10 + 2143 165 1 Al 11 3 2 0 1 F dz2 5.259 3 2 3 11 + 2144 165 1 Al 12 3 2 1 1 F dxz 5.259 3 2 3 12 + 2145 165 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 3 13 + 2146 166 1 Al 1 3 0 0 1 F s 5.960 -3 2 3 1 + 2147 166 1 Al 2 3 0 0 2 F s 4.527 -3 2 3 2 + 2148 166 1 Al 3 3 1 -1 1 F py 6.924 -3 2 3 3 + 2149 166 1 Al 4 3 1 0 1 F pz 6.924 -3 2 3 4 + 2150 166 1 Al 5 3 1 1 1 F px 6.924 -3 2 3 5 + 2151 166 1 Al 6 3 1 -1 2 F py 5.130 -3 2 3 6 + 2152 166 1 Al 7 3 1 0 2 F pz 5.130 -3 2 3 7 + 2153 166 1 Al 8 3 1 1 2 F px 5.130 -3 2 3 8 + 2154 166 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 3 9 + 2155 166 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 3 10 + 2156 166 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 3 11 + 2157 166 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 3 12 + 2158 166 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 3 13 + 2159 167 1 Al 1 3 0 0 1 F s 5.960 -2 2 3 1 + 2160 167 1 Al 2 3 0 0 2 F s 4.527 -2 2 3 2 + 2161 167 1 Al 3 3 1 -1 1 F py 6.924 -2 2 3 3 + 2162 167 1 Al 4 3 1 0 1 F pz 6.924 -2 2 3 4 + 2163 167 1 Al 5 3 1 1 1 F px 6.924 -2 2 3 5 + 2164 167 1 Al 6 3 1 -1 2 F py 5.130 -2 2 3 6 + 2165 167 1 Al 7 3 1 0 2 F pz 5.130 -2 2 3 7 + 2166 167 1 Al 8 3 1 1 2 F px 5.130 -2 2 3 8 + 2167 167 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 3 9 + 2168 167 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 3 10 + 2169 167 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 3 11 + 2170 167 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 3 12 + 2171 167 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 3 13 + 2172 168 1 Al 1 3 0 0 1 F s 5.960 -1 2 3 1 + 2173 168 1 Al 2 3 0 0 2 F s 4.527 -1 2 3 2 + 2174 168 1 Al 3 3 1 -1 1 F py 6.924 -1 2 3 3 + 2175 168 1 Al 4 3 1 0 1 F pz 6.924 -1 2 3 4 + 2176 168 1 Al 5 3 1 1 1 F px 6.924 -1 2 3 5 + 2177 168 1 Al 6 3 1 -1 2 F py 5.130 -1 2 3 6 + 2178 168 1 Al 7 3 1 0 2 F pz 5.130 -1 2 3 7 + 2179 168 1 Al 8 3 1 1 2 F px 5.130 -1 2 3 8 + 2180 168 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 3 9 + 2181 168 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 3 10 + 2182 168 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 3 11 + 2183 168 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 3 12 + 2184 168 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 3 13 + 2185 169 1 Al 1 3 0 0 1 F s 5.960 0 3 3 1 + 2186 169 1 Al 2 3 0 0 2 F s 4.527 0 3 3 2 + 2187 169 1 Al 3 3 1 -1 1 F py 6.924 0 3 3 3 + 2188 169 1 Al 4 3 1 0 1 F pz 6.924 0 3 3 4 + 2189 169 1 Al 5 3 1 1 1 F px 6.924 0 3 3 5 + 2190 169 1 Al 6 3 1 -1 2 F py 5.130 0 3 3 6 + 2191 169 1 Al 7 3 1 0 2 F pz 5.130 0 3 3 7 + 2192 169 1 Al 8 3 1 1 2 F px 5.130 0 3 3 8 + 2193 169 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 3 9 + 2194 169 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 3 10 + 2195 169 1 Al 11 3 2 0 1 F dz2 5.259 0 3 3 11 + 2196 169 1 Al 12 3 2 1 1 F dxz 5.259 0 3 3 12 + 2197 169 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 3 13 + 2198 170 1 Al 1 3 0 0 1 F s 5.960 1 3 3 1 + 2199 170 1 Al 2 3 0 0 2 F s 4.527 1 3 3 2 + 2200 170 1 Al 3 3 1 -1 1 F py 6.924 1 3 3 3 + 2201 170 1 Al 4 3 1 0 1 F pz 6.924 1 3 3 4 + 2202 170 1 Al 5 3 1 1 1 F px 6.924 1 3 3 5 + 2203 170 1 Al 6 3 1 -1 2 F py 5.130 1 3 3 6 + 2204 170 1 Al 7 3 1 0 2 F pz 5.130 1 3 3 7 + 2205 170 1 Al 8 3 1 1 2 F px 5.130 1 3 3 8 + 2206 170 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 3 9 + 2207 170 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 3 10 + 2208 170 1 Al 11 3 2 0 1 F dz2 5.259 1 3 3 11 + 2209 170 1 Al 12 3 2 1 1 F dxz 5.259 1 3 3 12 + 2210 170 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 3 13 + 2211 171 1 Al 1 3 0 0 1 F s 5.960 2 3 3 1 + 2212 171 1 Al 2 3 0 0 2 F s 4.527 2 3 3 2 + 2213 171 1 Al 3 3 1 -1 1 F py 6.924 2 3 3 3 + 2214 171 1 Al 4 3 1 0 1 F pz 6.924 2 3 3 4 + 2215 171 1 Al 5 3 1 1 1 F px 6.924 2 3 3 5 + 2216 171 1 Al 6 3 1 -1 2 F py 5.130 2 3 3 6 + 2217 171 1 Al 7 3 1 0 2 F pz 5.130 2 3 3 7 + 2218 171 1 Al 8 3 1 1 2 F px 5.130 2 3 3 8 + 2219 171 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 3 9 + 2220 171 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 3 10 + 2221 171 1 Al 11 3 2 0 1 F dz2 5.259 2 3 3 11 + 2222 171 1 Al 12 3 2 1 1 F dxz 5.259 2 3 3 12 + 2223 171 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 3 13 + 2224 172 1 Al 1 3 0 0 1 F s 5.960 3 3 3 1 + 2225 172 1 Al 2 3 0 0 2 F s 4.527 3 3 3 2 + 2226 172 1 Al 3 3 1 -1 1 F py 6.924 3 3 3 3 + 2227 172 1 Al 4 3 1 0 1 F pz 6.924 3 3 3 4 + 2228 172 1 Al 5 3 1 1 1 F px 6.924 3 3 3 5 + 2229 172 1 Al 6 3 1 -1 2 F py 5.130 3 3 3 6 + 2230 172 1 Al 7 3 1 0 2 F pz 5.130 3 3 3 7 + 2231 172 1 Al 8 3 1 1 2 F px 5.130 3 3 3 8 + 2232 172 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 3 9 + 2233 172 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 3 10 + 2234 172 1 Al 11 3 2 0 1 F dz2 5.259 3 3 3 11 + 2235 172 1 Al 12 3 2 1 1 F dxz 5.259 3 3 3 12 + 2236 172 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 3 13 + 2237 173 1 Al 1 3 0 0 1 F s 5.960 -3 3 3 1 + 2238 173 1 Al 2 3 0 0 2 F s 4.527 -3 3 3 2 + 2239 173 1 Al 3 3 1 -1 1 F py 6.924 -3 3 3 3 + 2240 173 1 Al 4 3 1 0 1 F pz 6.924 -3 3 3 4 + 2241 173 1 Al 5 3 1 1 1 F px 6.924 -3 3 3 5 + 2242 173 1 Al 6 3 1 -1 2 F py 5.130 -3 3 3 6 + 2243 173 1 Al 7 3 1 0 2 F pz 5.130 -3 3 3 7 + 2244 173 1 Al 8 3 1 1 2 F px 5.130 -3 3 3 8 + 2245 173 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 3 9 + 2246 173 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 3 10 + 2247 173 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 3 11 + 2248 173 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 3 12 + 2249 173 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 3 13 + 2250 174 1 Al 1 3 0 0 1 F s 5.960 -2 3 3 1 + 2251 174 1 Al 2 3 0 0 2 F s 4.527 -2 3 3 2 + 2252 174 1 Al 3 3 1 -1 1 F py 6.924 -2 3 3 3 + 2253 174 1 Al 4 3 1 0 1 F pz 6.924 -2 3 3 4 + 2254 174 1 Al 5 3 1 1 1 F px 6.924 -2 3 3 5 + 2255 174 1 Al 6 3 1 -1 2 F py 5.130 -2 3 3 6 + 2256 174 1 Al 7 3 1 0 2 F pz 5.130 -2 3 3 7 + 2257 174 1 Al 8 3 1 1 2 F px 5.130 -2 3 3 8 + 2258 174 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 3 9 + 2259 174 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 3 10 + 2260 174 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 3 11 + 2261 174 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 3 12 + 2262 174 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 3 13 + 2263 175 1 Al 1 3 0 0 1 F s 5.960 -1 3 3 1 + 2264 175 1 Al 2 3 0 0 2 F s 4.527 -1 3 3 2 + 2265 175 1 Al 3 3 1 -1 1 F py 6.924 -1 3 3 3 + 2266 175 1 Al 4 3 1 0 1 F pz 6.924 -1 3 3 4 + 2267 175 1 Al 5 3 1 1 1 F px 6.924 -1 3 3 5 + 2268 175 1 Al 6 3 1 -1 2 F py 5.130 -1 3 3 6 + 2269 175 1 Al 7 3 1 0 2 F pz 5.130 -1 3 3 7 + 2270 175 1 Al 8 3 1 1 2 F px 5.130 -1 3 3 8 + 2271 175 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 3 9 + 2272 175 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 3 10 + 2273 175 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 3 11 + 2274 175 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 3 12 + 2275 175 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 3 13 + 2276 176 1 Al 1 3 0 0 1 F s 5.960 0 -3 3 1 + 2277 176 1 Al 2 3 0 0 2 F s 4.527 0 -3 3 2 + 2278 176 1 Al 3 3 1 -1 1 F py 6.924 0 -3 3 3 + 2279 176 1 Al 4 3 1 0 1 F pz 6.924 0 -3 3 4 + 2280 176 1 Al 5 3 1 1 1 F px 6.924 0 -3 3 5 + 2281 176 1 Al 6 3 1 -1 2 F py 5.130 0 -3 3 6 + 2282 176 1 Al 7 3 1 0 2 F pz 5.130 0 -3 3 7 + 2283 176 1 Al 8 3 1 1 2 F px 5.130 0 -3 3 8 + 2284 176 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 3 9 + 2285 176 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 3 10 + 2286 176 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 3 11 + 2287 176 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 3 12 + 2288 176 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 3 13 + 2289 177 1 Al 1 3 0 0 1 F s 5.960 1 -3 3 1 + 2290 177 1 Al 2 3 0 0 2 F s 4.527 1 -3 3 2 + 2291 177 1 Al 3 3 1 -1 1 F py 6.924 1 -3 3 3 + 2292 177 1 Al 4 3 1 0 1 F pz 6.924 1 -3 3 4 + 2293 177 1 Al 5 3 1 1 1 F px 6.924 1 -3 3 5 + 2294 177 1 Al 6 3 1 -1 2 F py 5.130 1 -3 3 6 + 2295 177 1 Al 7 3 1 0 2 F pz 5.130 1 -3 3 7 + 2296 177 1 Al 8 3 1 1 2 F px 5.130 1 -3 3 8 + 2297 177 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 3 9 + 2298 177 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 3 10 + 2299 177 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 3 11 + 2300 177 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 3 12 + 2301 177 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 3 13 + 2302 178 1 Al 1 3 0 0 1 F s 5.960 2 -3 3 1 + 2303 178 1 Al 2 3 0 0 2 F s 4.527 2 -3 3 2 + 2304 178 1 Al 3 3 1 -1 1 F py 6.924 2 -3 3 3 + 2305 178 1 Al 4 3 1 0 1 F pz 6.924 2 -3 3 4 + 2306 178 1 Al 5 3 1 1 1 F px 6.924 2 -3 3 5 + 2307 178 1 Al 6 3 1 -1 2 F py 5.130 2 -3 3 6 + 2308 178 1 Al 7 3 1 0 2 F pz 5.130 2 -3 3 7 + 2309 178 1 Al 8 3 1 1 2 F px 5.130 2 -3 3 8 + 2310 178 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 3 9 + 2311 178 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 3 10 + 2312 178 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 3 11 + 2313 178 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 3 12 + 2314 178 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 3 13 + 2315 179 1 Al 1 3 0 0 1 F s 5.960 3 -3 3 1 + 2316 179 1 Al 2 3 0 0 2 F s 4.527 3 -3 3 2 + 2317 179 1 Al 3 3 1 -1 1 F py 6.924 3 -3 3 3 + 2318 179 1 Al 4 3 1 0 1 F pz 6.924 3 -3 3 4 + 2319 179 1 Al 5 3 1 1 1 F px 6.924 3 -3 3 5 + 2320 179 1 Al 6 3 1 -1 2 F py 5.130 3 -3 3 6 + 2321 179 1 Al 7 3 1 0 2 F pz 5.130 3 -3 3 7 + 2322 179 1 Al 8 3 1 1 2 F px 5.130 3 -3 3 8 + 2323 179 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 3 9 + 2324 179 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 3 10 + 2325 179 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 3 11 + 2326 179 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 3 12 + 2327 179 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 3 13 + 2328 180 1 Al 1 3 0 0 1 F s 5.960 -3 -3 3 1 + 2329 180 1 Al 2 3 0 0 2 F s 4.527 -3 -3 3 2 + 2330 180 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 3 3 + 2331 180 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 3 4 + 2332 180 1 Al 5 3 1 1 1 F px 6.924 -3 -3 3 5 + 2333 180 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 3 6 + 2334 180 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 3 7 + 2335 180 1 Al 8 3 1 1 2 F px 5.130 -3 -3 3 8 + 2336 180 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 3 9 + 2337 180 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 3 10 + 2338 180 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 3 11 + 2339 180 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 3 12 + 2340 180 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 3 13 + 2341 181 1 Al 1 3 0 0 1 F s 5.960 -2 -3 3 1 + 2342 181 1 Al 2 3 0 0 2 F s 4.527 -2 -3 3 2 + 2343 181 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 3 3 + 2344 181 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 3 4 + 2345 181 1 Al 5 3 1 1 1 F px 6.924 -2 -3 3 5 + 2346 181 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 3 6 + 2347 181 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 3 7 + 2348 181 1 Al 8 3 1 1 2 F px 5.130 -2 -3 3 8 + 2349 181 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 3 9 + 2350 181 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 3 10 + 2351 181 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 3 11 + 2352 181 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 3 12 + 2353 181 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 3 13 + 2354 182 1 Al 1 3 0 0 1 F s 5.960 -1 -3 3 1 + 2355 182 1 Al 2 3 0 0 2 F s 4.527 -1 -3 3 2 + 2356 182 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 3 3 + 2357 182 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 3 4 + 2358 182 1 Al 5 3 1 1 1 F px 6.924 -1 -3 3 5 + 2359 182 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 3 6 + 2360 182 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 3 7 + 2361 182 1 Al 8 3 1 1 2 F px 5.130 -1 -3 3 8 + 2362 182 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 3 9 + 2363 182 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 3 10 + 2364 182 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 3 11 + 2365 182 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 3 12 + 2366 182 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 3 13 + 2367 183 1 Al 1 3 0 0 1 F s 5.960 0 -2 3 1 + 2368 183 1 Al 2 3 0 0 2 F s 4.527 0 -2 3 2 + 2369 183 1 Al 3 3 1 -1 1 F py 6.924 0 -2 3 3 + 2370 183 1 Al 4 3 1 0 1 F pz 6.924 0 -2 3 4 + 2371 183 1 Al 5 3 1 1 1 F px 6.924 0 -2 3 5 + 2372 183 1 Al 6 3 1 -1 2 F py 5.130 0 -2 3 6 + 2373 183 1 Al 7 3 1 0 2 F pz 5.130 0 -2 3 7 + 2374 183 1 Al 8 3 1 1 2 F px 5.130 0 -2 3 8 + 2375 183 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 3 9 + 2376 183 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 3 10 + 2377 183 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 3 11 + 2378 183 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 3 12 + 2379 183 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 3 13 + 2380 184 1 Al 1 3 0 0 1 F s 5.960 1 -2 3 1 + 2381 184 1 Al 2 3 0 0 2 F s 4.527 1 -2 3 2 + 2382 184 1 Al 3 3 1 -1 1 F py 6.924 1 -2 3 3 + 2383 184 1 Al 4 3 1 0 1 F pz 6.924 1 -2 3 4 + 2384 184 1 Al 5 3 1 1 1 F px 6.924 1 -2 3 5 + 2385 184 1 Al 6 3 1 -1 2 F py 5.130 1 -2 3 6 + 2386 184 1 Al 7 3 1 0 2 F pz 5.130 1 -2 3 7 + 2387 184 1 Al 8 3 1 1 2 F px 5.130 1 -2 3 8 + 2388 184 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 3 9 + 2389 184 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 3 10 + 2390 184 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 3 11 + 2391 184 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 3 12 + 2392 184 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 3 13 + 2393 185 1 Al 1 3 0 0 1 F s 5.960 2 -2 3 1 + 2394 185 1 Al 2 3 0 0 2 F s 4.527 2 -2 3 2 + 2395 185 1 Al 3 3 1 -1 1 F py 6.924 2 -2 3 3 + 2396 185 1 Al 4 3 1 0 1 F pz 6.924 2 -2 3 4 + 2397 185 1 Al 5 3 1 1 1 F px 6.924 2 -2 3 5 + 2398 185 1 Al 6 3 1 -1 2 F py 5.130 2 -2 3 6 + 2399 185 1 Al 7 3 1 0 2 F pz 5.130 2 -2 3 7 + 2400 185 1 Al 8 3 1 1 2 F px 5.130 2 -2 3 8 + 2401 185 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 3 9 + 2402 185 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 3 10 + 2403 185 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 3 11 + 2404 185 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 3 12 + 2405 185 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 3 13 + 2406 186 1 Al 1 3 0 0 1 F s 5.960 3 -2 3 1 + 2407 186 1 Al 2 3 0 0 2 F s 4.527 3 -2 3 2 + 2408 186 1 Al 3 3 1 -1 1 F py 6.924 3 -2 3 3 + 2409 186 1 Al 4 3 1 0 1 F pz 6.924 3 -2 3 4 + 2410 186 1 Al 5 3 1 1 1 F px 6.924 3 -2 3 5 + 2411 186 1 Al 6 3 1 -1 2 F py 5.130 3 -2 3 6 + 2412 186 1 Al 7 3 1 0 2 F pz 5.130 3 -2 3 7 + 2413 186 1 Al 8 3 1 1 2 F px 5.130 3 -2 3 8 + 2414 186 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 3 9 + 2415 186 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 3 10 + 2416 186 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 3 11 + 2417 186 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 3 12 + 2418 186 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 3 13 + 2419 187 1 Al 1 3 0 0 1 F s 5.960 -3 -2 3 1 + 2420 187 1 Al 2 3 0 0 2 F s 4.527 -3 -2 3 2 + 2421 187 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 3 3 + 2422 187 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 3 4 + 2423 187 1 Al 5 3 1 1 1 F px 6.924 -3 -2 3 5 + 2424 187 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 3 6 + 2425 187 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 3 7 + 2426 187 1 Al 8 3 1 1 2 F px 5.130 -3 -2 3 8 + 2427 187 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 3 9 + 2428 187 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 3 10 + 2429 187 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 3 11 + 2430 187 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 3 12 + 2431 187 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 3 13 + 2432 188 1 Al 1 3 0 0 1 F s 5.960 -2 -2 3 1 + 2433 188 1 Al 2 3 0 0 2 F s 4.527 -2 -2 3 2 + 2434 188 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 3 3 + 2435 188 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 3 4 + 2436 188 1 Al 5 3 1 1 1 F px 6.924 -2 -2 3 5 + 2437 188 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 3 6 + 2438 188 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 3 7 + 2439 188 1 Al 8 3 1 1 2 F px 5.130 -2 -2 3 8 + 2440 188 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 3 9 + 2441 188 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 3 10 + 2442 188 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 3 11 + 2443 188 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 3 12 + 2444 188 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 3 13 + 2445 189 1 Al 1 3 0 0 1 F s 5.960 -1 -2 3 1 + 2446 189 1 Al 2 3 0 0 2 F s 4.527 -1 -2 3 2 + 2447 189 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 3 3 + 2448 189 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 3 4 + 2449 189 1 Al 5 3 1 1 1 F px 6.924 -1 -2 3 5 + 2450 189 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 3 6 + 2451 189 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 3 7 + 2452 189 1 Al 8 3 1 1 2 F px 5.130 -1 -2 3 8 + 2453 189 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 3 9 + 2454 189 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 3 10 + 2455 189 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 3 11 + 2456 189 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 3 12 + 2457 189 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 3 13 + 2458 190 1 Al 1 3 0 0 1 F s 5.960 0 -1 3 1 + 2459 190 1 Al 2 3 0 0 2 F s 4.527 0 -1 3 2 + 2460 190 1 Al 3 3 1 -1 1 F py 6.924 0 -1 3 3 + 2461 190 1 Al 4 3 1 0 1 F pz 6.924 0 -1 3 4 + 2462 190 1 Al 5 3 1 1 1 F px 6.924 0 -1 3 5 + 2463 190 1 Al 6 3 1 -1 2 F py 5.130 0 -1 3 6 + 2464 190 1 Al 7 3 1 0 2 F pz 5.130 0 -1 3 7 + 2465 190 1 Al 8 3 1 1 2 F px 5.130 0 -1 3 8 + 2466 190 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 3 9 + 2467 190 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 3 10 + 2468 190 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 3 11 + 2469 190 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 3 12 + 2470 190 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 3 13 + 2471 191 1 Al 1 3 0 0 1 F s 5.960 1 -1 3 1 + 2472 191 1 Al 2 3 0 0 2 F s 4.527 1 -1 3 2 + 2473 191 1 Al 3 3 1 -1 1 F py 6.924 1 -1 3 3 + 2474 191 1 Al 4 3 1 0 1 F pz 6.924 1 -1 3 4 + 2475 191 1 Al 5 3 1 1 1 F px 6.924 1 -1 3 5 + 2476 191 1 Al 6 3 1 -1 2 F py 5.130 1 -1 3 6 + 2477 191 1 Al 7 3 1 0 2 F pz 5.130 1 -1 3 7 + 2478 191 1 Al 8 3 1 1 2 F px 5.130 1 -1 3 8 + 2479 191 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 3 9 + 2480 191 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 3 10 + 2481 191 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 3 11 + 2482 191 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 3 12 + 2483 191 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 3 13 + 2484 192 1 Al 1 3 0 0 1 F s 5.960 2 -1 3 1 + 2485 192 1 Al 2 3 0 0 2 F s 4.527 2 -1 3 2 + 2486 192 1 Al 3 3 1 -1 1 F py 6.924 2 -1 3 3 + 2487 192 1 Al 4 3 1 0 1 F pz 6.924 2 -1 3 4 + 2488 192 1 Al 5 3 1 1 1 F px 6.924 2 -1 3 5 + 2489 192 1 Al 6 3 1 -1 2 F py 5.130 2 -1 3 6 + 2490 192 1 Al 7 3 1 0 2 F pz 5.130 2 -1 3 7 + 2491 192 1 Al 8 3 1 1 2 F px 5.130 2 -1 3 8 + 2492 192 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 3 9 + 2493 192 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 3 10 + 2494 192 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 3 11 + 2495 192 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 3 12 + 2496 192 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 3 13 + 2497 193 1 Al 1 3 0 0 1 F s 5.960 3 -1 3 1 + 2498 193 1 Al 2 3 0 0 2 F s 4.527 3 -1 3 2 + 2499 193 1 Al 3 3 1 -1 1 F py 6.924 3 -1 3 3 + 2500 193 1 Al 4 3 1 0 1 F pz 6.924 3 -1 3 4 + 2501 193 1 Al 5 3 1 1 1 F px 6.924 3 -1 3 5 + 2502 193 1 Al 6 3 1 -1 2 F py 5.130 3 -1 3 6 + 2503 193 1 Al 7 3 1 0 2 F pz 5.130 3 -1 3 7 + 2504 193 1 Al 8 3 1 1 2 F px 5.130 3 -1 3 8 + 2505 193 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 3 9 + 2506 193 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 3 10 + 2507 193 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 3 11 + 2508 193 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 3 12 + 2509 193 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 3 13 + 2510 194 1 Al 1 3 0 0 1 F s 5.960 -3 -1 3 1 + 2511 194 1 Al 2 3 0 0 2 F s 4.527 -3 -1 3 2 + 2512 194 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 3 3 + 2513 194 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 3 4 + 2514 194 1 Al 5 3 1 1 1 F px 6.924 -3 -1 3 5 + 2515 194 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 3 6 + 2516 194 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 3 7 + 2517 194 1 Al 8 3 1 1 2 F px 5.130 -3 -1 3 8 + 2518 194 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 3 9 + 2519 194 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 3 10 + 2520 194 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 3 11 + 2521 194 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 3 12 + 2522 194 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 3 13 + 2523 195 1 Al 1 3 0 0 1 F s 5.960 -2 -1 3 1 + 2524 195 1 Al 2 3 0 0 2 F s 4.527 -2 -1 3 2 + 2525 195 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 3 3 + 2526 195 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 3 4 + 2527 195 1 Al 5 3 1 1 1 F px 6.924 -2 -1 3 5 + 2528 195 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 3 6 + 2529 195 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 3 7 + 2530 195 1 Al 8 3 1 1 2 F px 5.130 -2 -1 3 8 + 2531 195 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 3 9 + 2532 195 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 3 10 + 2533 195 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 3 11 + 2534 195 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 3 12 + 2535 195 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 3 13 + 2536 196 1 Al 1 3 0 0 1 F s 5.960 -1 -1 3 1 + 2537 196 1 Al 2 3 0 0 2 F s 4.527 -1 -1 3 2 + 2538 196 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 3 3 + 2539 196 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 3 4 + 2540 196 1 Al 5 3 1 1 1 F px 6.924 -1 -1 3 5 + 2541 196 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 3 6 + 2542 196 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 3 7 + 2543 196 1 Al 8 3 1 1 2 F px 5.130 -1 -1 3 8 + 2544 196 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 3 9 + 2545 196 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 3 10 + 2546 196 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 3 11 + 2547 196 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 3 12 + 2548 196 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 3 13 + 2549 197 1 Al 1 3 0 0 1 F s 5.960 0 0 -3 1 + 2550 197 1 Al 2 3 0 0 2 F s 4.527 0 0 -3 2 + 2551 197 1 Al 3 3 1 -1 1 F py 6.924 0 0 -3 3 + 2552 197 1 Al 4 3 1 0 1 F pz 6.924 0 0 -3 4 + 2553 197 1 Al 5 3 1 1 1 F px 6.924 0 0 -3 5 + 2554 197 1 Al 6 3 1 -1 2 F py 5.130 0 0 -3 6 + 2555 197 1 Al 7 3 1 0 2 F pz 5.130 0 0 -3 7 + 2556 197 1 Al 8 3 1 1 2 F px 5.130 0 0 -3 8 + 2557 197 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 -3 9 + 2558 197 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 -3 10 + 2559 197 1 Al 11 3 2 0 1 F dz2 5.259 0 0 -3 11 + 2560 197 1 Al 12 3 2 1 1 F dxz 5.259 0 0 -3 12 + 2561 197 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 -3 13 + 2562 198 1 Al 1 3 0 0 1 F s 5.960 1 0 -3 1 + 2563 198 1 Al 2 3 0 0 2 F s 4.527 1 0 -3 2 + 2564 198 1 Al 3 3 1 -1 1 F py 6.924 1 0 -3 3 + 2565 198 1 Al 4 3 1 0 1 F pz 6.924 1 0 -3 4 + 2566 198 1 Al 5 3 1 1 1 F px 6.924 1 0 -3 5 + 2567 198 1 Al 6 3 1 -1 2 F py 5.130 1 0 -3 6 + 2568 198 1 Al 7 3 1 0 2 F pz 5.130 1 0 -3 7 + 2569 198 1 Al 8 3 1 1 2 F px 5.130 1 0 -3 8 + 2570 198 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 -3 9 + 2571 198 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 -3 10 + 2572 198 1 Al 11 3 2 0 1 F dz2 5.259 1 0 -3 11 + 2573 198 1 Al 12 3 2 1 1 F dxz 5.259 1 0 -3 12 + 2574 198 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 -3 13 + 2575 199 1 Al 1 3 0 0 1 F s 5.960 2 0 -3 1 + 2576 199 1 Al 2 3 0 0 2 F s 4.527 2 0 -3 2 + 2577 199 1 Al 3 3 1 -1 1 F py 6.924 2 0 -3 3 + 2578 199 1 Al 4 3 1 0 1 F pz 6.924 2 0 -3 4 + 2579 199 1 Al 5 3 1 1 1 F px 6.924 2 0 -3 5 + 2580 199 1 Al 6 3 1 -1 2 F py 5.130 2 0 -3 6 + 2581 199 1 Al 7 3 1 0 2 F pz 5.130 2 0 -3 7 + 2582 199 1 Al 8 3 1 1 2 F px 5.130 2 0 -3 8 + 2583 199 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 -3 9 + 2584 199 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 -3 10 + 2585 199 1 Al 11 3 2 0 1 F dz2 5.259 2 0 -3 11 + 2586 199 1 Al 12 3 2 1 1 F dxz 5.259 2 0 -3 12 + 2587 199 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 -3 13 + 2588 200 1 Al 1 3 0 0 1 F s 5.960 3 0 -3 1 + 2589 200 1 Al 2 3 0 0 2 F s 4.527 3 0 -3 2 + 2590 200 1 Al 3 3 1 -1 1 F py 6.924 3 0 -3 3 + 2591 200 1 Al 4 3 1 0 1 F pz 6.924 3 0 -3 4 + 2592 200 1 Al 5 3 1 1 1 F px 6.924 3 0 -3 5 + 2593 200 1 Al 6 3 1 -1 2 F py 5.130 3 0 -3 6 + 2594 200 1 Al 7 3 1 0 2 F pz 5.130 3 0 -3 7 + 2595 200 1 Al 8 3 1 1 2 F px 5.130 3 0 -3 8 + 2596 200 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 -3 9 + 2597 200 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 -3 10 + 2598 200 1 Al 11 3 2 0 1 F dz2 5.259 3 0 -3 11 + 2599 200 1 Al 12 3 2 1 1 F dxz 5.259 3 0 -3 12 + 2600 200 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 -3 13 + 2601 201 1 Al 1 3 0 0 1 F s 5.960 -3 0 -3 1 + 2602 201 1 Al 2 3 0 0 2 F s 4.527 -3 0 -3 2 + 2603 201 1 Al 3 3 1 -1 1 F py 6.924 -3 0 -3 3 + 2604 201 1 Al 4 3 1 0 1 F pz 6.924 -3 0 -3 4 + 2605 201 1 Al 5 3 1 1 1 F px 6.924 -3 0 -3 5 + 2606 201 1 Al 6 3 1 -1 2 F py 5.130 -3 0 -3 6 + 2607 201 1 Al 7 3 1 0 2 F pz 5.130 -3 0 -3 7 + 2608 201 1 Al 8 3 1 1 2 F px 5.130 -3 0 -3 8 + 2609 201 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 -3 9 + 2610 201 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 -3 10 + 2611 201 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 -3 11 + 2612 201 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 -3 12 + 2613 201 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 -3 13 + 2614 202 1 Al 1 3 0 0 1 F s 5.960 -2 0 -3 1 + 2615 202 1 Al 2 3 0 0 2 F s 4.527 -2 0 -3 2 + 2616 202 1 Al 3 3 1 -1 1 F py 6.924 -2 0 -3 3 + 2617 202 1 Al 4 3 1 0 1 F pz 6.924 -2 0 -3 4 + 2618 202 1 Al 5 3 1 1 1 F px 6.924 -2 0 -3 5 + 2619 202 1 Al 6 3 1 -1 2 F py 5.130 -2 0 -3 6 + 2620 202 1 Al 7 3 1 0 2 F pz 5.130 -2 0 -3 7 + 2621 202 1 Al 8 3 1 1 2 F px 5.130 -2 0 -3 8 + 2622 202 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 -3 9 + 2623 202 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 -3 10 + 2624 202 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 -3 11 + 2625 202 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 -3 12 + 2626 202 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 -3 13 + 2627 203 1 Al 1 3 0 0 1 F s 5.960 -1 0 -3 1 + 2628 203 1 Al 2 3 0 0 2 F s 4.527 -1 0 -3 2 + 2629 203 1 Al 3 3 1 -1 1 F py 6.924 -1 0 -3 3 + 2630 203 1 Al 4 3 1 0 1 F pz 6.924 -1 0 -3 4 + 2631 203 1 Al 5 3 1 1 1 F px 6.924 -1 0 -3 5 + 2632 203 1 Al 6 3 1 -1 2 F py 5.130 -1 0 -3 6 + 2633 203 1 Al 7 3 1 0 2 F pz 5.130 -1 0 -3 7 + 2634 203 1 Al 8 3 1 1 2 F px 5.130 -1 0 -3 8 + 2635 203 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 -3 9 + 2636 203 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 -3 10 + 2637 203 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 -3 11 + 2638 203 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 -3 12 + 2639 203 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 -3 13 + 2640 204 1 Al 1 3 0 0 1 F s 5.960 0 1 -3 1 + 2641 204 1 Al 2 3 0 0 2 F s 4.527 0 1 -3 2 + 2642 204 1 Al 3 3 1 -1 1 F py 6.924 0 1 -3 3 + 2643 204 1 Al 4 3 1 0 1 F pz 6.924 0 1 -3 4 + 2644 204 1 Al 5 3 1 1 1 F px 6.924 0 1 -3 5 + 2645 204 1 Al 6 3 1 -1 2 F py 5.130 0 1 -3 6 + 2646 204 1 Al 7 3 1 0 2 F pz 5.130 0 1 -3 7 + 2647 204 1 Al 8 3 1 1 2 F px 5.130 0 1 -3 8 + 2648 204 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 -3 9 + 2649 204 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 -3 10 + 2650 204 1 Al 11 3 2 0 1 F dz2 5.259 0 1 -3 11 + 2651 204 1 Al 12 3 2 1 1 F dxz 5.259 0 1 -3 12 + 2652 204 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 -3 13 + 2653 205 1 Al 1 3 0 0 1 F s 5.960 1 1 -3 1 + 2654 205 1 Al 2 3 0 0 2 F s 4.527 1 1 -3 2 + 2655 205 1 Al 3 3 1 -1 1 F py 6.924 1 1 -3 3 + 2656 205 1 Al 4 3 1 0 1 F pz 6.924 1 1 -3 4 + 2657 205 1 Al 5 3 1 1 1 F px 6.924 1 1 -3 5 + 2658 205 1 Al 6 3 1 -1 2 F py 5.130 1 1 -3 6 + 2659 205 1 Al 7 3 1 0 2 F pz 5.130 1 1 -3 7 + 2660 205 1 Al 8 3 1 1 2 F px 5.130 1 1 -3 8 + 2661 205 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 -3 9 + 2662 205 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 -3 10 + 2663 205 1 Al 11 3 2 0 1 F dz2 5.259 1 1 -3 11 + 2664 205 1 Al 12 3 2 1 1 F dxz 5.259 1 1 -3 12 + 2665 205 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 -3 13 + 2666 206 1 Al 1 3 0 0 1 F s 5.960 2 1 -3 1 + 2667 206 1 Al 2 3 0 0 2 F s 4.527 2 1 -3 2 + 2668 206 1 Al 3 3 1 -1 1 F py 6.924 2 1 -3 3 + 2669 206 1 Al 4 3 1 0 1 F pz 6.924 2 1 -3 4 + 2670 206 1 Al 5 3 1 1 1 F px 6.924 2 1 -3 5 + 2671 206 1 Al 6 3 1 -1 2 F py 5.130 2 1 -3 6 + 2672 206 1 Al 7 3 1 0 2 F pz 5.130 2 1 -3 7 + 2673 206 1 Al 8 3 1 1 2 F px 5.130 2 1 -3 8 + 2674 206 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 -3 9 + 2675 206 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 -3 10 + 2676 206 1 Al 11 3 2 0 1 F dz2 5.259 2 1 -3 11 + 2677 206 1 Al 12 3 2 1 1 F dxz 5.259 2 1 -3 12 + 2678 206 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 -3 13 + 2679 207 1 Al 1 3 0 0 1 F s 5.960 3 1 -3 1 + 2680 207 1 Al 2 3 0 0 2 F s 4.527 3 1 -3 2 + 2681 207 1 Al 3 3 1 -1 1 F py 6.924 3 1 -3 3 + 2682 207 1 Al 4 3 1 0 1 F pz 6.924 3 1 -3 4 + 2683 207 1 Al 5 3 1 1 1 F px 6.924 3 1 -3 5 + 2684 207 1 Al 6 3 1 -1 2 F py 5.130 3 1 -3 6 + 2685 207 1 Al 7 3 1 0 2 F pz 5.130 3 1 -3 7 + 2686 207 1 Al 8 3 1 1 2 F px 5.130 3 1 -3 8 + 2687 207 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 -3 9 + 2688 207 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 -3 10 + 2689 207 1 Al 11 3 2 0 1 F dz2 5.259 3 1 -3 11 + 2690 207 1 Al 12 3 2 1 1 F dxz 5.259 3 1 -3 12 + 2691 207 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 -3 13 + 2692 208 1 Al 1 3 0 0 1 F s 5.960 -3 1 -3 1 + 2693 208 1 Al 2 3 0 0 2 F s 4.527 -3 1 -3 2 + 2694 208 1 Al 3 3 1 -1 1 F py 6.924 -3 1 -3 3 + 2695 208 1 Al 4 3 1 0 1 F pz 6.924 -3 1 -3 4 + 2696 208 1 Al 5 3 1 1 1 F px 6.924 -3 1 -3 5 + 2697 208 1 Al 6 3 1 -1 2 F py 5.130 -3 1 -3 6 + 2698 208 1 Al 7 3 1 0 2 F pz 5.130 -3 1 -3 7 + 2699 208 1 Al 8 3 1 1 2 F px 5.130 -3 1 -3 8 + 2700 208 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 -3 9 + 2701 208 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 -3 10 + 2702 208 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 -3 11 + 2703 208 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 -3 12 + 2704 208 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 -3 13 + 2705 209 1 Al 1 3 0 0 1 F s 5.960 -2 1 -3 1 + 2706 209 1 Al 2 3 0 0 2 F s 4.527 -2 1 -3 2 + 2707 209 1 Al 3 3 1 -1 1 F py 6.924 -2 1 -3 3 + 2708 209 1 Al 4 3 1 0 1 F pz 6.924 -2 1 -3 4 + 2709 209 1 Al 5 3 1 1 1 F px 6.924 -2 1 -3 5 + 2710 209 1 Al 6 3 1 -1 2 F py 5.130 -2 1 -3 6 + 2711 209 1 Al 7 3 1 0 2 F pz 5.130 -2 1 -3 7 + 2712 209 1 Al 8 3 1 1 2 F px 5.130 -2 1 -3 8 + 2713 209 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 -3 9 + 2714 209 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 -3 10 + 2715 209 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 -3 11 + 2716 209 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 -3 12 + 2717 209 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 -3 13 + 2718 210 1 Al 1 3 0 0 1 F s 5.960 -1 1 -3 1 + 2719 210 1 Al 2 3 0 0 2 F s 4.527 -1 1 -3 2 + 2720 210 1 Al 3 3 1 -1 1 F py 6.924 -1 1 -3 3 + 2721 210 1 Al 4 3 1 0 1 F pz 6.924 -1 1 -3 4 + 2722 210 1 Al 5 3 1 1 1 F px 6.924 -1 1 -3 5 + 2723 210 1 Al 6 3 1 -1 2 F py 5.130 -1 1 -3 6 + 2724 210 1 Al 7 3 1 0 2 F pz 5.130 -1 1 -3 7 + 2725 210 1 Al 8 3 1 1 2 F px 5.130 -1 1 -3 8 + 2726 210 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 -3 9 + 2727 210 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 -3 10 + 2728 210 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 -3 11 + 2729 210 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 -3 12 + 2730 210 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 -3 13 + 2731 211 1 Al 1 3 0 0 1 F s 5.960 0 2 -3 1 + 2732 211 1 Al 2 3 0 0 2 F s 4.527 0 2 -3 2 + 2733 211 1 Al 3 3 1 -1 1 F py 6.924 0 2 -3 3 + 2734 211 1 Al 4 3 1 0 1 F pz 6.924 0 2 -3 4 + 2735 211 1 Al 5 3 1 1 1 F px 6.924 0 2 -3 5 + 2736 211 1 Al 6 3 1 -1 2 F py 5.130 0 2 -3 6 + 2737 211 1 Al 7 3 1 0 2 F pz 5.130 0 2 -3 7 + 2738 211 1 Al 8 3 1 1 2 F px 5.130 0 2 -3 8 + 2739 211 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 -3 9 + 2740 211 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 -3 10 + 2741 211 1 Al 11 3 2 0 1 F dz2 5.259 0 2 -3 11 + 2742 211 1 Al 12 3 2 1 1 F dxz 5.259 0 2 -3 12 + 2743 211 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 -3 13 + 2744 212 1 Al 1 3 0 0 1 F s 5.960 1 2 -3 1 + 2745 212 1 Al 2 3 0 0 2 F s 4.527 1 2 -3 2 + 2746 212 1 Al 3 3 1 -1 1 F py 6.924 1 2 -3 3 + 2747 212 1 Al 4 3 1 0 1 F pz 6.924 1 2 -3 4 + 2748 212 1 Al 5 3 1 1 1 F px 6.924 1 2 -3 5 + 2749 212 1 Al 6 3 1 -1 2 F py 5.130 1 2 -3 6 + 2750 212 1 Al 7 3 1 0 2 F pz 5.130 1 2 -3 7 + 2751 212 1 Al 8 3 1 1 2 F px 5.130 1 2 -3 8 + 2752 212 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 -3 9 + 2753 212 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 -3 10 + 2754 212 1 Al 11 3 2 0 1 F dz2 5.259 1 2 -3 11 + 2755 212 1 Al 12 3 2 1 1 F dxz 5.259 1 2 -3 12 + 2756 212 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 -3 13 + 2757 213 1 Al 1 3 0 0 1 F s 5.960 2 2 -3 1 + 2758 213 1 Al 2 3 0 0 2 F s 4.527 2 2 -3 2 + 2759 213 1 Al 3 3 1 -1 1 F py 6.924 2 2 -3 3 + 2760 213 1 Al 4 3 1 0 1 F pz 6.924 2 2 -3 4 + 2761 213 1 Al 5 3 1 1 1 F px 6.924 2 2 -3 5 + 2762 213 1 Al 6 3 1 -1 2 F py 5.130 2 2 -3 6 + 2763 213 1 Al 7 3 1 0 2 F pz 5.130 2 2 -3 7 + 2764 213 1 Al 8 3 1 1 2 F px 5.130 2 2 -3 8 + 2765 213 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 -3 9 + 2766 213 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 -3 10 + 2767 213 1 Al 11 3 2 0 1 F dz2 5.259 2 2 -3 11 + 2768 213 1 Al 12 3 2 1 1 F dxz 5.259 2 2 -3 12 + 2769 213 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 -3 13 + 2770 214 1 Al 1 3 0 0 1 F s 5.960 3 2 -3 1 + 2771 214 1 Al 2 3 0 0 2 F s 4.527 3 2 -3 2 + 2772 214 1 Al 3 3 1 -1 1 F py 6.924 3 2 -3 3 + 2773 214 1 Al 4 3 1 0 1 F pz 6.924 3 2 -3 4 + 2774 214 1 Al 5 3 1 1 1 F px 6.924 3 2 -3 5 + 2775 214 1 Al 6 3 1 -1 2 F py 5.130 3 2 -3 6 + 2776 214 1 Al 7 3 1 0 2 F pz 5.130 3 2 -3 7 + 2777 214 1 Al 8 3 1 1 2 F px 5.130 3 2 -3 8 + 2778 214 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 -3 9 + 2779 214 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 -3 10 + 2780 214 1 Al 11 3 2 0 1 F dz2 5.259 3 2 -3 11 + 2781 214 1 Al 12 3 2 1 1 F dxz 5.259 3 2 -3 12 + 2782 214 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 -3 13 + 2783 215 1 Al 1 3 0 0 1 F s 5.960 -3 2 -3 1 + 2784 215 1 Al 2 3 0 0 2 F s 4.527 -3 2 -3 2 + 2785 215 1 Al 3 3 1 -1 1 F py 6.924 -3 2 -3 3 + 2786 215 1 Al 4 3 1 0 1 F pz 6.924 -3 2 -3 4 + 2787 215 1 Al 5 3 1 1 1 F px 6.924 -3 2 -3 5 + 2788 215 1 Al 6 3 1 -1 2 F py 5.130 -3 2 -3 6 + 2789 215 1 Al 7 3 1 0 2 F pz 5.130 -3 2 -3 7 + 2790 215 1 Al 8 3 1 1 2 F px 5.130 -3 2 -3 8 + 2791 215 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 -3 9 + 2792 215 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 -3 10 + 2793 215 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 -3 11 + 2794 215 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 -3 12 + 2795 215 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 -3 13 + 2796 216 1 Al 1 3 0 0 1 F s 5.960 -2 2 -3 1 + 2797 216 1 Al 2 3 0 0 2 F s 4.527 -2 2 -3 2 + 2798 216 1 Al 3 3 1 -1 1 F py 6.924 -2 2 -3 3 + 2799 216 1 Al 4 3 1 0 1 F pz 6.924 -2 2 -3 4 + 2800 216 1 Al 5 3 1 1 1 F px 6.924 -2 2 -3 5 + 2801 216 1 Al 6 3 1 -1 2 F py 5.130 -2 2 -3 6 + 2802 216 1 Al 7 3 1 0 2 F pz 5.130 -2 2 -3 7 + 2803 216 1 Al 8 3 1 1 2 F px 5.130 -2 2 -3 8 + 2804 216 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 -3 9 + 2805 216 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 -3 10 + 2806 216 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 -3 11 + 2807 216 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 -3 12 + 2808 216 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 -3 13 + 2809 217 1 Al 1 3 0 0 1 F s 5.960 -1 2 -3 1 + 2810 217 1 Al 2 3 0 0 2 F s 4.527 -1 2 -3 2 + 2811 217 1 Al 3 3 1 -1 1 F py 6.924 -1 2 -3 3 + 2812 217 1 Al 4 3 1 0 1 F pz 6.924 -1 2 -3 4 + 2813 217 1 Al 5 3 1 1 1 F px 6.924 -1 2 -3 5 + 2814 217 1 Al 6 3 1 -1 2 F py 5.130 -1 2 -3 6 + 2815 217 1 Al 7 3 1 0 2 F pz 5.130 -1 2 -3 7 + 2816 217 1 Al 8 3 1 1 2 F px 5.130 -1 2 -3 8 + 2817 217 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 -3 9 + 2818 217 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 -3 10 + 2819 217 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 -3 11 + 2820 217 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 -3 12 + 2821 217 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 -3 13 + 2822 218 1 Al 1 3 0 0 1 F s 5.960 0 3 -3 1 + 2823 218 1 Al 2 3 0 0 2 F s 4.527 0 3 -3 2 + 2824 218 1 Al 3 3 1 -1 1 F py 6.924 0 3 -3 3 + 2825 218 1 Al 4 3 1 0 1 F pz 6.924 0 3 -3 4 + 2826 218 1 Al 5 3 1 1 1 F px 6.924 0 3 -3 5 + 2827 218 1 Al 6 3 1 -1 2 F py 5.130 0 3 -3 6 + 2828 218 1 Al 7 3 1 0 2 F pz 5.130 0 3 -3 7 + 2829 218 1 Al 8 3 1 1 2 F px 5.130 0 3 -3 8 + 2830 218 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 -3 9 + 2831 218 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 -3 10 + 2832 218 1 Al 11 3 2 0 1 F dz2 5.259 0 3 -3 11 + 2833 218 1 Al 12 3 2 1 1 F dxz 5.259 0 3 -3 12 + 2834 218 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 -3 13 + 2835 219 1 Al 1 3 0 0 1 F s 5.960 1 3 -3 1 + 2836 219 1 Al 2 3 0 0 2 F s 4.527 1 3 -3 2 + 2837 219 1 Al 3 3 1 -1 1 F py 6.924 1 3 -3 3 + 2838 219 1 Al 4 3 1 0 1 F pz 6.924 1 3 -3 4 + 2839 219 1 Al 5 3 1 1 1 F px 6.924 1 3 -3 5 + 2840 219 1 Al 6 3 1 -1 2 F py 5.130 1 3 -3 6 + 2841 219 1 Al 7 3 1 0 2 F pz 5.130 1 3 -3 7 + 2842 219 1 Al 8 3 1 1 2 F px 5.130 1 3 -3 8 + 2843 219 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 -3 9 + 2844 219 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 -3 10 + 2845 219 1 Al 11 3 2 0 1 F dz2 5.259 1 3 -3 11 + 2846 219 1 Al 12 3 2 1 1 F dxz 5.259 1 3 -3 12 + 2847 219 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 -3 13 + 2848 220 1 Al 1 3 0 0 1 F s 5.960 2 3 -3 1 + 2849 220 1 Al 2 3 0 0 2 F s 4.527 2 3 -3 2 + 2850 220 1 Al 3 3 1 -1 1 F py 6.924 2 3 -3 3 + 2851 220 1 Al 4 3 1 0 1 F pz 6.924 2 3 -3 4 + 2852 220 1 Al 5 3 1 1 1 F px 6.924 2 3 -3 5 + 2853 220 1 Al 6 3 1 -1 2 F py 5.130 2 3 -3 6 + 2854 220 1 Al 7 3 1 0 2 F pz 5.130 2 3 -3 7 + 2855 220 1 Al 8 3 1 1 2 F px 5.130 2 3 -3 8 + 2856 220 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 -3 9 + 2857 220 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 -3 10 + 2858 220 1 Al 11 3 2 0 1 F dz2 5.259 2 3 -3 11 + 2859 220 1 Al 12 3 2 1 1 F dxz 5.259 2 3 -3 12 + 2860 220 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 -3 13 + 2861 221 1 Al 1 3 0 0 1 F s 5.960 3 3 -3 1 + 2862 221 1 Al 2 3 0 0 2 F s 4.527 3 3 -3 2 + 2863 221 1 Al 3 3 1 -1 1 F py 6.924 3 3 -3 3 + 2864 221 1 Al 4 3 1 0 1 F pz 6.924 3 3 -3 4 + 2865 221 1 Al 5 3 1 1 1 F px 6.924 3 3 -3 5 + 2866 221 1 Al 6 3 1 -1 2 F py 5.130 3 3 -3 6 + 2867 221 1 Al 7 3 1 0 2 F pz 5.130 3 3 -3 7 + 2868 221 1 Al 8 3 1 1 2 F px 5.130 3 3 -3 8 + 2869 221 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 -3 9 + 2870 221 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 -3 10 + 2871 221 1 Al 11 3 2 0 1 F dz2 5.259 3 3 -3 11 + 2872 221 1 Al 12 3 2 1 1 F dxz 5.259 3 3 -3 12 + 2873 221 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 -3 13 + 2874 222 1 Al 1 3 0 0 1 F s 5.960 -3 3 -3 1 + 2875 222 1 Al 2 3 0 0 2 F s 4.527 -3 3 -3 2 + 2876 222 1 Al 3 3 1 -1 1 F py 6.924 -3 3 -3 3 + 2877 222 1 Al 4 3 1 0 1 F pz 6.924 -3 3 -3 4 + 2878 222 1 Al 5 3 1 1 1 F px 6.924 -3 3 -3 5 + 2879 222 1 Al 6 3 1 -1 2 F py 5.130 -3 3 -3 6 + 2880 222 1 Al 7 3 1 0 2 F pz 5.130 -3 3 -3 7 + 2881 222 1 Al 8 3 1 1 2 F px 5.130 -3 3 -3 8 + 2882 222 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 -3 9 + 2883 222 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 -3 10 + 2884 222 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 -3 11 + 2885 222 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 -3 12 + 2886 222 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 -3 13 + 2887 223 1 Al 1 3 0 0 1 F s 5.960 -2 3 -3 1 + 2888 223 1 Al 2 3 0 0 2 F s 4.527 -2 3 -3 2 + 2889 223 1 Al 3 3 1 -1 1 F py 6.924 -2 3 -3 3 + 2890 223 1 Al 4 3 1 0 1 F pz 6.924 -2 3 -3 4 + 2891 223 1 Al 5 3 1 1 1 F px 6.924 -2 3 -3 5 + 2892 223 1 Al 6 3 1 -1 2 F py 5.130 -2 3 -3 6 + 2893 223 1 Al 7 3 1 0 2 F pz 5.130 -2 3 -3 7 + 2894 223 1 Al 8 3 1 1 2 F px 5.130 -2 3 -3 8 + 2895 223 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 -3 9 + 2896 223 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 -3 10 + 2897 223 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 -3 11 + 2898 223 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 -3 12 + 2899 223 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 -3 13 + 2900 224 1 Al 1 3 0 0 1 F s 5.960 -1 3 -3 1 + 2901 224 1 Al 2 3 0 0 2 F s 4.527 -1 3 -3 2 + 2902 224 1 Al 3 3 1 -1 1 F py 6.924 -1 3 -3 3 + 2903 224 1 Al 4 3 1 0 1 F pz 6.924 -1 3 -3 4 + 2904 224 1 Al 5 3 1 1 1 F px 6.924 -1 3 -3 5 + 2905 224 1 Al 6 3 1 -1 2 F py 5.130 -1 3 -3 6 + 2906 224 1 Al 7 3 1 0 2 F pz 5.130 -1 3 -3 7 + 2907 224 1 Al 8 3 1 1 2 F px 5.130 -1 3 -3 8 + 2908 224 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 -3 9 + 2909 224 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 -3 10 + 2910 224 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 -3 11 + 2911 224 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 -3 12 + 2912 224 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 -3 13 + 2913 225 1 Al 1 3 0 0 1 F s 5.960 0 -3 -3 1 + 2914 225 1 Al 2 3 0 0 2 F s 4.527 0 -3 -3 2 + 2915 225 1 Al 3 3 1 -1 1 F py 6.924 0 -3 -3 3 + 2916 225 1 Al 4 3 1 0 1 F pz 6.924 0 -3 -3 4 + 2917 225 1 Al 5 3 1 1 1 F px 6.924 0 -3 -3 5 + 2918 225 1 Al 6 3 1 -1 2 F py 5.130 0 -3 -3 6 + 2919 225 1 Al 7 3 1 0 2 F pz 5.130 0 -3 -3 7 + 2920 225 1 Al 8 3 1 1 2 F px 5.130 0 -3 -3 8 + 2921 225 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 -3 9 + 2922 225 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 -3 10 + 2923 225 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 -3 11 + 2924 225 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 -3 12 + 2925 225 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 -3 13 + 2926 226 1 Al 1 3 0 0 1 F s 5.960 1 -3 -3 1 + 2927 226 1 Al 2 3 0 0 2 F s 4.527 1 -3 -3 2 + 2928 226 1 Al 3 3 1 -1 1 F py 6.924 1 -3 -3 3 + 2929 226 1 Al 4 3 1 0 1 F pz 6.924 1 -3 -3 4 + 2930 226 1 Al 5 3 1 1 1 F px 6.924 1 -3 -3 5 + 2931 226 1 Al 6 3 1 -1 2 F py 5.130 1 -3 -3 6 + 2932 226 1 Al 7 3 1 0 2 F pz 5.130 1 -3 -3 7 + 2933 226 1 Al 8 3 1 1 2 F px 5.130 1 -3 -3 8 + 2934 226 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 -3 9 + 2935 226 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 -3 10 + 2936 226 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 -3 11 + 2937 226 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 -3 12 + 2938 226 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 -3 13 + 2939 227 1 Al 1 3 0 0 1 F s 5.960 2 -3 -3 1 + 2940 227 1 Al 2 3 0 0 2 F s 4.527 2 -3 -3 2 + 2941 227 1 Al 3 3 1 -1 1 F py 6.924 2 -3 -3 3 + 2942 227 1 Al 4 3 1 0 1 F pz 6.924 2 -3 -3 4 + 2943 227 1 Al 5 3 1 1 1 F px 6.924 2 -3 -3 5 + 2944 227 1 Al 6 3 1 -1 2 F py 5.130 2 -3 -3 6 + 2945 227 1 Al 7 3 1 0 2 F pz 5.130 2 -3 -3 7 + 2946 227 1 Al 8 3 1 1 2 F px 5.130 2 -3 -3 8 + 2947 227 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 -3 9 + 2948 227 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 -3 10 + 2949 227 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 -3 11 + 2950 227 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 -3 12 + 2951 227 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 -3 13 + 2952 228 1 Al 1 3 0 0 1 F s 5.960 3 -3 -3 1 + 2953 228 1 Al 2 3 0 0 2 F s 4.527 3 -3 -3 2 + 2954 228 1 Al 3 3 1 -1 1 F py 6.924 3 -3 -3 3 + 2955 228 1 Al 4 3 1 0 1 F pz 6.924 3 -3 -3 4 + 2956 228 1 Al 5 3 1 1 1 F px 6.924 3 -3 -3 5 + 2957 228 1 Al 6 3 1 -1 2 F py 5.130 3 -3 -3 6 + 2958 228 1 Al 7 3 1 0 2 F pz 5.130 3 -3 -3 7 + 2959 228 1 Al 8 3 1 1 2 F px 5.130 3 -3 -3 8 + 2960 228 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 -3 9 + 2961 228 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 -3 10 + 2962 228 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 -3 11 + 2963 228 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 -3 12 + 2964 228 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 -3 13 + 2965 229 1 Al 1 3 0 0 1 F s 5.960 -3 -3 -3 1 + 2966 229 1 Al 2 3 0 0 2 F s 4.527 -3 -3 -3 2 + 2967 229 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 -3 3 + 2968 229 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 -3 4 + 2969 229 1 Al 5 3 1 1 1 F px 6.924 -3 -3 -3 5 + 2970 229 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 -3 6 + 2971 229 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 -3 7 + 2972 229 1 Al 8 3 1 1 2 F px 5.130 -3 -3 -3 8 + 2973 229 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 -3 9 + 2974 229 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 -3 10 + 2975 229 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 -3 11 + 2976 229 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 -3 12 + 2977 229 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 -3 13 + 2978 230 1 Al 1 3 0 0 1 F s 5.960 -2 -3 -3 1 + 2979 230 1 Al 2 3 0 0 2 F s 4.527 -2 -3 -3 2 + 2980 230 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 -3 3 + 2981 230 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 -3 4 + 2982 230 1 Al 5 3 1 1 1 F px 6.924 -2 -3 -3 5 + 2983 230 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 -3 6 + 2984 230 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 -3 7 + 2985 230 1 Al 8 3 1 1 2 F px 5.130 -2 -3 -3 8 + 2986 230 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 -3 9 + 2987 230 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 -3 10 + 2988 230 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 -3 11 + 2989 230 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 -3 12 + 2990 230 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 -3 13 + 2991 231 1 Al 1 3 0 0 1 F s 5.960 -1 -3 -3 1 + 2992 231 1 Al 2 3 0 0 2 F s 4.527 -1 -3 -3 2 + 2993 231 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 -3 3 + 2994 231 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 -3 4 + 2995 231 1 Al 5 3 1 1 1 F px 6.924 -1 -3 -3 5 + 2996 231 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 -3 6 + 2997 231 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 -3 7 + 2998 231 1 Al 8 3 1 1 2 F px 5.130 -1 -3 -3 8 + 2999 231 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 -3 9 + 3000 231 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 -3 10 + 3001 231 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 -3 11 + 3002 231 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 -3 12 + 3003 231 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 -3 13 + 3004 232 1 Al 1 3 0 0 1 F s 5.960 0 -2 -3 1 + 3005 232 1 Al 2 3 0 0 2 F s 4.527 0 -2 -3 2 + 3006 232 1 Al 3 3 1 -1 1 F py 6.924 0 -2 -3 3 + 3007 232 1 Al 4 3 1 0 1 F pz 6.924 0 -2 -3 4 + 3008 232 1 Al 5 3 1 1 1 F px 6.924 0 -2 -3 5 + 3009 232 1 Al 6 3 1 -1 2 F py 5.130 0 -2 -3 6 + 3010 232 1 Al 7 3 1 0 2 F pz 5.130 0 -2 -3 7 + 3011 232 1 Al 8 3 1 1 2 F px 5.130 0 -2 -3 8 + 3012 232 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 -3 9 + 3013 232 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 -3 10 + 3014 232 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 -3 11 + 3015 232 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 -3 12 + 3016 232 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 -3 13 + 3017 233 1 Al 1 3 0 0 1 F s 5.960 1 -2 -3 1 + 3018 233 1 Al 2 3 0 0 2 F s 4.527 1 -2 -3 2 + 3019 233 1 Al 3 3 1 -1 1 F py 6.924 1 -2 -3 3 + 3020 233 1 Al 4 3 1 0 1 F pz 6.924 1 -2 -3 4 + 3021 233 1 Al 5 3 1 1 1 F px 6.924 1 -2 -3 5 + 3022 233 1 Al 6 3 1 -1 2 F py 5.130 1 -2 -3 6 + 3023 233 1 Al 7 3 1 0 2 F pz 5.130 1 -2 -3 7 + 3024 233 1 Al 8 3 1 1 2 F px 5.130 1 -2 -3 8 + 3025 233 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 -3 9 + 3026 233 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 -3 10 + 3027 233 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 -3 11 + 3028 233 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 -3 12 + 3029 233 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 -3 13 + 3030 234 1 Al 1 3 0 0 1 F s 5.960 2 -2 -3 1 + 3031 234 1 Al 2 3 0 0 2 F s 4.527 2 -2 -3 2 + 3032 234 1 Al 3 3 1 -1 1 F py 6.924 2 -2 -3 3 + 3033 234 1 Al 4 3 1 0 1 F pz 6.924 2 -2 -3 4 + 3034 234 1 Al 5 3 1 1 1 F px 6.924 2 -2 -3 5 + 3035 234 1 Al 6 3 1 -1 2 F py 5.130 2 -2 -3 6 + 3036 234 1 Al 7 3 1 0 2 F pz 5.130 2 -2 -3 7 + 3037 234 1 Al 8 3 1 1 2 F px 5.130 2 -2 -3 8 + 3038 234 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 -3 9 + 3039 234 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 -3 10 + 3040 234 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 -3 11 + 3041 234 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 -3 12 + 3042 234 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 -3 13 + 3043 235 1 Al 1 3 0 0 1 F s 5.960 3 -2 -3 1 + 3044 235 1 Al 2 3 0 0 2 F s 4.527 3 -2 -3 2 + 3045 235 1 Al 3 3 1 -1 1 F py 6.924 3 -2 -3 3 + 3046 235 1 Al 4 3 1 0 1 F pz 6.924 3 -2 -3 4 + 3047 235 1 Al 5 3 1 1 1 F px 6.924 3 -2 -3 5 + 3048 235 1 Al 6 3 1 -1 2 F py 5.130 3 -2 -3 6 + 3049 235 1 Al 7 3 1 0 2 F pz 5.130 3 -2 -3 7 + 3050 235 1 Al 8 3 1 1 2 F px 5.130 3 -2 -3 8 + 3051 235 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 -3 9 + 3052 235 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 -3 10 + 3053 235 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 -3 11 + 3054 235 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 -3 12 + 3055 235 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 -3 13 + 3056 236 1 Al 1 3 0 0 1 F s 5.960 -3 -2 -3 1 + 3057 236 1 Al 2 3 0 0 2 F s 4.527 -3 -2 -3 2 + 3058 236 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 -3 3 + 3059 236 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 -3 4 + 3060 236 1 Al 5 3 1 1 1 F px 6.924 -3 -2 -3 5 + 3061 236 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 -3 6 + 3062 236 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 -3 7 + 3063 236 1 Al 8 3 1 1 2 F px 5.130 -3 -2 -3 8 + 3064 236 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 -3 9 + 3065 236 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 -3 10 + 3066 236 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 -3 11 + 3067 236 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 -3 12 + 3068 236 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 -3 13 + 3069 237 1 Al 1 3 0 0 1 F s 5.960 -2 -2 -3 1 + 3070 237 1 Al 2 3 0 0 2 F s 4.527 -2 -2 -3 2 + 3071 237 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 -3 3 + 3072 237 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 -3 4 + 3073 237 1 Al 5 3 1 1 1 F px 6.924 -2 -2 -3 5 + 3074 237 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 -3 6 + 3075 237 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 -3 7 + 3076 237 1 Al 8 3 1 1 2 F px 5.130 -2 -2 -3 8 + 3077 237 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 -3 9 + 3078 237 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 -3 10 + 3079 237 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 -3 11 + 3080 237 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 -3 12 + 3081 237 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 -3 13 + 3082 238 1 Al 1 3 0 0 1 F s 5.960 -1 -2 -3 1 + 3083 238 1 Al 2 3 0 0 2 F s 4.527 -1 -2 -3 2 + 3084 238 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 -3 3 + 3085 238 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 -3 4 + 3086 238 1 Al 5 3 1 1 1 F px 6.924 -1 -2 -3 5 + 3087 238 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 -3 6 + 3088 238 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 -3 7 + 3089 238 1 Al 8 3 1 1 2 F px 5.130 -1 -2 -3 8 + 3090 238 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 -3 9 + 3091 238 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 -3 10 + 3092 238 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 -3 11 + 3093 238 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 -3 12 + 3094 238 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 -3 13 + 3095 239 1 Al 1 3 0 0 1 F s 5.960 0 -1 -3 1 + 3096 239 1 Al 2 3 0 0 2 F s 4.527 0 -1 -3 2 + 3097 239 1 Al 3 3 1 -1 1 F py 6.924 0 -1 -3 3 + 3098 239 1 Al 4 3 1 0 1 F pz 6.924 0 -1 -3 4 + 3099 239 1 Al 5 3 1 1 1 F px 6.924 0 -1 -3 5 + 3100 239 1 Al 6 3 1 -1 2 F py 5.130 0 -1 -3 6 + 3101 239 1 Al 7 3 1 0 2 F pz 5.130 0 -1 -3 7 + 3102 239 1 Al 8 3 1 1 2 F px 5.130 0 -1 -3 8 + 3103 239 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 -3 9 + 3104 239 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 -3 10 + 3105 239 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 -3 11 + 3106 239 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 -3 12 + 3107 239 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 -3 13 + 3108 240 1 Al 1 3 0 0 1 F s 5.960 1 -1 -3 1 + 3109 240 1 Al 2 3 0 0 2 F s 4.527 1 -1 -3 2 + 3110 240 1 Al 3 3 1 -1 1 F py 6.924 1 -1 -3 3 + 3111 240 1 Al 4 3 1 0 1 F pz 6.924 1 -1 -3 4 + 3112 240 1 Al 5 3 1 1 1 F px 6.924 1 -1 -3 5 + 3113 240 1 Al 6 3 1 -1 2 F py 5.130 1 -1 -3 6 + 3114 240 1 Al 7 3 1 0 2 F pz 5.130 1 -1 -3 7 + 3115 240 1 Al 8 3 1 1 2 F px 5.130 1 -1 -3 8 + 3116 240 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 -3 9 + 3117 240 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 -3 10 + 3118 240 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 -3 11 + 3119 240 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 -3 12 + 3120 240 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 -3 13 + 3121 241 1 Al 1 3 0 0 1 F s 5.960 2 -1 -3 1 + 3122 241 1 Al 2 3 0 0 2 F s 4.527 2 -1 -3 2 + 3123 241 1 Al 3 3 1 -1 1 F py 6.924 2 -1 -3 3 + 3124 241 1 Al 4 3 1 0 1 F pz 6.924 2 -1 -3 4 + 3125 241 1 Al 5 3 1 1 1 F px 6.924 2 -1 -3 5 + 3126 241 1 Al 6 3 1 -1 2 F py 5.130 2 -1 -3 6 + 3127 241 1 Al 7 3 1 0 2 F pz 5.130 2 -1 -3 7 + 3128 241 1 Al 8 3 1 1 2 F px 5.130 2 -1 -3 8 + 3129 241 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 -3 9 + 3130 241 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 -3 10 + 3131 241 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 -3 11 + 3132 241 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 -3 12 + 3133 241 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 -3 13 + 3134 242 1 Al 1 3 0 0 1 F s 5.960 3 -1 -3 1 + 3135 242 1 Al 2 3 0 0 2 F s 4.527 3 -1 -3 2 + 3136 242 1 Al 3 3 1 -1 1 F py 6.924 3 -1 -3 3 + 3137 242 1 Al 4 3 1 0 1 F pz 6.924 3 -1 -3 4 + 3138 242 1 Al 5 3 1 1 1 F px 6.924 3 -1 -3 5 + 3139 242 1 Al 6 3 1 -1 2 F py 5.130 3 -1 -3 6 + 3140 242 1 Al 7 3 1 0 2 F pz 5.130 3 -1 -3 7 + 3141 242 1 Al 8 3 1 1 2 F px 5.130 3 -1 -3 8 + 3142 242 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 -3 9 + 3143 242 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 -3 10 + 3144 242 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 -3 11 + 3145 242 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 -3 12 + 3146 242 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 -3 13 + 3147 243 1 Al 1 3 0 0 1 F s 5.960 -3 -1 -3 1 + 3148 243 1 Al 2 3 0 0 2 F s 4.527 -3 -1 -3 2 + 3149 243 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 -3 3 + 3150 243 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 -3 4 + 3151 243 1 Al 5 3 1 1 1 F px 6.924 -3 -1 -3 5 + 3152 243 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 -3 6 + 3153 243 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 -3 7 + 3154 243 1 Al 8 3 1 1 2 F px 5.130 -3 -1 -3 8 + 3155 243 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 -3 9 + 3156 243 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 -3 10 + 3157 243 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 -3 11 + 3158 243 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 -3 12 + 3159 243 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 -3 13 + 3160 244 1 Al 1 3 0 0 1 F s 5.960 -2 -1 -3 1 + 3161 244 1 Al 2 3 0 0 2 F s 4.527 -2 -1 -3 2 + 3162 244 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 -3 3 + 3163 244 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 -3 4 + 3164 244 1 Al 5 3 1 1 1 F px 6.924 -2 -1 -3 5 + 3165 244 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 -3 6 + 3166 244 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 -3 7 + 3167 244 1 Al 8 3 1 1 2 F px 5.130 -2 -1 -3 8 + 3168 244 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 -3 9 + 3169 244 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 -3 10 + 3170 244 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 -3 11 + 3171 244 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 -3 12 + 3172 244 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 -3 13 + 3173 245 1 Al 1 3 0 0 1 F s 5.960 -1 -1 -3 1 + 3174 245 1 Al 2 3 0 0 2 F s 4.527 -1 -1 -3 2 + 3175 245 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 -3 3 + 3176 245 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 -3 4 + 3177 245 1 Al 5 3 1 1 1 F px 6.924 -1 -1 -3 5 + 3178 245 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 -3 6 + 3179 245 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 -3 7 + 3180 245 1 Al 8 3 1 1 2 F px 5.130 -1 -1 -3 8 + 3181 245 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 -3 9 + 3182 245 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 -3 10 + 3183 245 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 -3 11 + 3184 245 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 -3 12 + 3185 245 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 -3 13 + 3186 246 1 Al 1 3 0 0 1 F s 5.960 0 0 -2 1 + 3187 246 1 Al 2 3 0 0 2 F s 4.527 0 0 -2 2 + 3188 246 1 Al 3 3 1 -1 1 F py 6.924 0 0 -2 3 + 3189 246 1 Al 4 3 1 0 1 F pz 6.924 0 0 -2 4 + 3190 246 1 Al 5 3 1 1 1 F px 6.924 0 0 -2 5 + 3191 246 1 Al 6 3 1 -1 2 F py 5.130 0 0 -2 6 + 3192 246 1 Al 7 3 1 0 2 F pz 5.130 0 0 -2 7 + 3193 246 1 Al 8 3 1 1 2 F px 5.130 0 0 -2 8 + 3194 246 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 -2 9 + 3195 246 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 -2 10 + 3196 246 1 Al 11 3 2 0 1 F dz2 5.259 0 0 -2 11 + 3197 246 1 Al 12 3 2 1 1 F dxz 5.259 0 0 -2 12 + 3198 246 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 -2 13 + 3199 247 1 Al 1 3 0 0 1 F s 5.960 1 0 -2 1 + 3200 247 1 Al 2 3 0 0 2 F s 4.527 1 0 -2 2 + 3201 247 1 Al 3 3 1 -1 1 F py 6.924 1 0 -2 3 + 3202 247 1 Al 4 3 1 0 1 F pz 6.924 1 0 -2 4 + 3203 247 1 Al 5 3 1 1 1 F px 6.924 1 0 -2 5 + 3204 247 1 Al 6 3 1 -1 2 F py 5.130 1 0 -2 6 + 3205 247 1 Al 7 3 1 0 2 F pz 5.130 1 0 -2 7 + 3206 247 1 Al 8 3 1 1 2 F px 5.130 1 0 -2 8 + 3207 247 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 -2 9 + 3208 247 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 -2 10 + 3209 247 1 Al 11 3 2 0 1 F dz2 5.259 1 0 -2 11 + 3210 247 1 Al 12 3 2 1 1 F dxz 5.259 1 0 -2 12 + 3211 247 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 -2 13 + 3212 248 1 Al 1 3 0 0 1 F s 5.960 2 0 -2 1 + 3213 248 1 Al 2 3 0 0 2 F s 4.527 2 0 -2 2 + 3214 248 1 Al 3 3 1 -1 1 F py 6.924 2 0 -2 3 + 3215 248 1 Al 4 3 1 0 1 F pz 6.924 2 0 -2 4 + 3216 248 1 Al 5 3 1 1 1 F px 6.924 2 0 -2 5 + 3217 248 1 Al 6 3 1 -1 2 F py 5.130 2 0 -2 6 + 3218 248 1 Al 7 3 1 0 2 F pz 5.130 2 0 -2 7 + 3219 248 1 Al 8 3 1 1 2 F px 5.130 2 0 -2 8 + 3220 248 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 -2 9 + 3221 248 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 -2 10 + 3222 248 1 Al 11 3 2 0 1 F dz2 5.259 2 0 -2 11 + 3223 248 1 Al 12 3 2 1 1 F dxz 5.259 2 0 -2 12 + 3224 248 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 -2 13 + 3225 249 1 Al 1 3 0 0 1 F s 5.960 3 0 -2 1 + 3226 249 1 Al 2 3 0 0 2 F s 4.527 3 0 -2 2 + 3227 249 1 Al 3 3 1 -1 1 F py 6.924 3 0 -2 3 + 3228 249 1 Al 4 3 1 0 1 F pz 6.924 3 0 -2 4 + 3229 249 1 Al 5 3 1 1 1 F px 6.924 3 0 -2 5 + 3230 249 1 Al 6 3 1 -1 2 F py 5.130 3 0 -2 6 + 3231 249 1 Al 7 3 1 0 2 F pz 5.130 3 0 -2 7 + 3232 249 1 Al 8 3 1 1 2 F px 5.130 3 0 -2 8 + 3233 249 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 -2 9 + 3234 249 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 -2 10 + 3235 249 1 Al 11 3 2 0 1 F dz2 5.259 3 0 -2 11 + 3236 249 1 Al 12 3 2 1 1 F dxz 5.259 3 0 -2 12 + 3237 249 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 -2 13 + 3238 250 1 Al 1 3 0 0 1 F s 5.960 -3 0 -2 1 + 3239 250 1 Al 2 3 0 0 2 F s 4.527 -3 0 -2 2 + 3240 250 1 Al 3 3 1 -1 1 F py 6.924 -3 0 -2 3 + 3241 250 1 Al 4 3 1 0 1 F pz 6.924 -3 0 -2 4 + 3242 250 1 Al 5 3 1 1 1 F px 6.924 -3 0 -2 5 + 3243 250 1 Al 6 3 1 -1 2 F py 5.130 -3 0 -2 6 + 3244 250 1 Al 7 3 1 0 2 F pz 5.130 -3 0 -2 7 + 3245 250 1 Al 8 3 1 1 2 F px 5.130 -3 0 -2 8 + 3246 250 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 -2 9 + 3247 250 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 -2 10 + 3248 250 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 -2 11 + 3249 250 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 -2 12 + 3250 250 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 -2 13 + 3251 251 1 Al 1 3 0 0 1 F s 5.960 -2 0 -2 1 + 3252 251 1 Al 2 3 0 0 2 F s 4.527 -2 0 -2 2 + 3253 251 1 Al 3 3 1 -1 1 F py 6.924 -2 0 -2 3 + 3254 251 1 Al 4 3 1 0 1 F pz 6.924 -2 0 -2 4 + 3255 251 1 Al 5 3 1 1 1 F px 6.924 -2 0 -2 5 + 3256 251 1 Al 6 3 1 -1 2 F py 5.130 -2 0 -2 6 + 3257 251 1 Al 7 3 1 0 2 F pz 5.130 -2 0 -2 7 + 3258 251 1 Al 8 3 1 1 2 F px 5.130 -2 0 -2 8 + 3259 251 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 -2 9 + 3260 251 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 -2 10 + 3261 251 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 -2 11 + 3262 251 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 -2 12 + 3263 251 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 -2 13 + 3264 252 1 Al 1 3 0 0 1 F s 5.960 -1 0 -2 1 + 3265 252 1 Al 2 3 0 0 2 F s 4.527 -1 0 -2 2 + 3266 252 1 Al 3 3 1 -1 1 F py 6.924 -1 0 -2 3 + 3267 252 1 Al 4 3 1 0 1 F pz 6.924 -1 0 -2 4 + 3268 252 1 Al 5 3 1 1 1 F px 6.924 -1 0 -2 5 + 3269 252 1 Al 6 3 1 -1 2 F py 5.130 -1 0 -2 6 + 3270 252 1 Al 7 3 1 0 2 F pz 5.130 -1 0 -2 7 + 3271 252 1 Al 8 3 1 1 2 F px 5.130 -1 0 -2 8 + 3272 252 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 -2 9 + 3273 252 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 -2 10 + 3274 252 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 -2 11 + 3275 252 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 -2 12 + 3276 252 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 -2 13 + 3277 253 1 Al 1 3 0 0 1 F s 5.960 0 1 -2 1 + 3278 253 1 Al 2 3 0 0 2 F s 4.527 0 1 -2 2 + 3279 253 1 Al 3 3 1 -1 1 F py 6.924 0 1 -2 3 + 3280 253 1 Al 4 3 1 0 1 F pz 6.924 0 1 -2 4 + 3281 253 1 Al 5 3 1 1 1 F px 6.924 0 1 -2 5 + 3282 253 1 Al 6 3 1 -1 2 F py 5.130 0 1 -2 6 + 3283 253 1 Al 7 3 1 0 2 F pz 5.130 0 1 -2 7 + 3284 253 1 Al 8 3 1 1 2 F px 5.130 0 1 -2 8 + 3285 253 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 -2 9 + 3286 253 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 -2 10 + 3287 253 1 Al 11 3 2 0 1 F dz2 5.259 0 1 -2 11 + 3288 253 1 Al 12 3 2 1 1 F dxz 5.259 0 1 -2 12 + 3289 253 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 -2 13 + 3290 254 1 Al 1 3 0 0 1 F s 5.960 1 1 -2 1 + 3291 254 1 Al 2 3 0 0 2 F s 4.527 1 1 -2 2 + 3292 254 1 Al 3 3 1 -1 1 F py 6.924 1 1 -2 3 + 3293 254 1 Al 4 3 1 0 1 F pz 6.924 1 1 -2 4 + 3294 254 1 Al 5 3 1 1 1 F px 6.924 1 1 -2 5 + 3295 254 1 Al 6 3 1 -1 2 F py 5.130 1 1 -2 6 + 3296 254 1 Al 7 3 1 0 2 F pz 5.130 1 1 -2 7 + 3297 254 1 Al 8 3 1 1 2 F px 5.130 1 1 -2 8 + 3298 254 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 -2 9 + 3299 254 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 -2 10 + 3300 254 1 Al 11 3 2 0 1 F dz2 5.259 1 1 -2 11 + 3301 254 1 Al 12 3 2 1 1 F dxz 5.259 1 1 -2 12 + 3302 254 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 -2 13 + 3303 255 1 Al 1 3 0 0 1 F s 5.960 2 1 -2 1 + 3304 255 1 Al 2 3 0 0 2 F s 4.527 2 1 -2 2 + 3305 255 1 Al 3 3 1 -1 1 F py 6.924 2 1 -2 3 + 3306 255 1 Al 4 3 1 0 1 F pz 6.924 2 1 -2 4 + 3307 255 1 Al 5 3 1 1 1 F px 6.924 2 1 -2 5 + 3308 255 1 Al 6 3 1 -1 2 F py 5.130 2 1 -2 6 + 3309 255 1 Al 7 3 1 0 2 F pz 5.130 2 1 -2 7 + 3310 255 1 Al 8 3 1 1 2 F px 5.130 2 1 -2 8 + 3311 255 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 -2 9 + 3312 255 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 -2 10 + 3313 255 1 Al 11 3 2 0 1 F dz2 5.259 2 1 -2 11 + 3314 255 1 Al 12 3 2 1 1 F dxz 5.259 2 1 -2 12 + 3315 255 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 -2 13 + 3316 256 1 Al 1 3 0 0 1 F s 5.960 3 1 -2 1 + 3317 256 1 Al 2 3 0 0 2 F s 4.527 3 1 -2 2 + 3318 256 1 Al 3 3 1 -1 1 F py 6.924 3 1 -2 3 + 3319 256 1 Al 4 3 1 0 1 F pz 6.924 3 1 -2 4 + 3320 256 1 Al 5 3 1 1 1 F px 6.924 3 1 -2 5 + 3321 256 1 Al 6 3 1 -1 2 F py 5.130 3 1 -2 6 + 3322 256 1 Al 7 3 1 0 2 F pz 5.130 3 1 -2 7 + 3323 256 1 Al 8 3 1 1 2 F px 5.130 3 1 -2 8 + 3324 256 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 -2 9 + 3325 256 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 -2 10 + 3326 256 1 Al 11 3 2 0 1 F dz2 5.259 3 1 -2 11 + 3327 256 1 Al 12 3 2 1 1 F dxz 5.259 3 1 -2 12 + 3328 256 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 -2 13 + 3329 257 1 Al 1 3 0 0 1 F s 5.960 -3 1 -2 1 + 3330 257 1 Al 2 3 0 0 2 F s 4.527 -3 1 -2 2 + 3331 257 1 Al 3 3 1 -1 1 F py 6.924 -3 1 -2 3 + 3332 257 1 Al 4 3 1 0 1 F pz 6.924 -3 1 -2 4 + 3333 257 1 Al 5 3 1 1 1 F px 6.924 -3 1 -2 5 + 3334 257 1 Al 6 3 1 -1 2 F py 5.130 -3 1 -2 6 + 3335 257 1 Al 7 3 1 0 2 F pz 5.130 -3 1 -2 7 + 3336 257 1 Al 8 3 1 1 2 F px 5.130 -3 1 -2 8 + 3337 257 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 -2 9 + 3338 257 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 -2 10 + 3339 257 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 -2 11 + 3340 257 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 -2 12 + 3341 257 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 -2 13 + 3342 258 1 Al 1 3 0 0 1 F s 5.960 -2 1 -2 1 + 3343 258 1 Al 2 3 0 0 2 F s 4.527 -2 1 -2 2 + 3344 258 1 Al 3 3 1 -1 1 F py 6.924 -2 1 -2 3 + 3345 258 1 Al 4 3 1 0 1 F pz 6.924 -2 1 -2 4 + 3346 258 1 Al 5 3 1 1 1 F px 6.924 -2 1 -2 5 + 3347 258 1 Al 6 3 1 -1 2 F py 5.130 -2 1 -2 6 + 3348 258 1 Al 7 3 1 0 2 F pz 5.130 -2 1 -2 7 + 3349 258 1 Al 8 3 1 1 2 F px 5.130 -2 1 -2 8 + 3350 258 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 -2 9 + 3351 258 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 -2 10 + 3352 258 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 -2 11 + 3353 258 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 -2 12 + 3354 258 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 -2 13 + 3355 259 1 Al 1 3 0 0 1 F s 5.960 -1 1 -2 1 + 3356 259 1 Al 2 3 0 0 2 F s 4.527 -1 1 -2 2 + 3357 259 1 Al 3 3 1 -1 1 F py 6.924 -1 1 -2 3 + 3358 259 1 Al 4 3 1 0 1 F pz 6.924 -1 1 -2 4 + 3359 259 1 Al 5 3 1 1 1 F px 6.924 -1 1 -2 5 + 3360 259 1 Al 6 3 1 -1 2 F py 5.130 -1 1 -2 6 + 3361 259 1 Al 7 3 1 0 2 F pz 5.130 -1 1 -2 7 + 3362 259 1 Al 8 3 1 1 2 F px 5.130 -1 1 -2 8 + 3363 259 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 -2 9 + 3364 259 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 -2 10 + 3365 259 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 -2 11 + 3366 259 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 -2 12 + 3367 259 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 -2 13 + 3368 260 1 Al 1 3 0 0 1 F s 5.960 0 2 -2 1 + 3369 260 1 Al 2 3 0 0 2 F s 4.527 0 2 -2 2 + 3370 260 1 Al 3 3 1 -1 1 F py 6.924 0 2 -2 3 + 3371 260 1 Al 4 3 1 0 1 F pz 6.924 0 2 -2 4 + 3372 260 1 Al 5 3 1 1 1 F px 6.924 0 2 -2 5 + 3373 260 1 Al 6 3 1 -1 2 F py 5.130 0 2 -2 6 + 3374 260 1 Al 7 3 1 0 2 F pz 5.130 0 2 -2 7 + 3375 260 1 Al 8 3 1 1 2 F px 5.130 0 2 -2 8 + 3376 260 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 -2 9 + 3377 260 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 -2 10 + 3378 260 1 Al 11 3 2 0 1 F dz2 5.259 0 2 -2 11 + 3379 260 1 Al 12 3 2 1 1 F dxz 5.259 0 2 -2 12 + 3380 260 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 -2 13 + 3381 261 1 Al 1 3 0 0 1 F s 5.960 1 2 -2 1 + 3382 261 1 Al 2 3 0 0 2 F s 4.527 1 2 -2 2 + 3383 261 1 Al 3 3 1 -1 1 F py 6.924 1 2 -2 3 + 3384 261 1 Al 4 3 1 0 1 F pz 6.924 1 2 -2 4 + 3385 261 1 Al 5 3 1 1 1 F px 6.924 1 2 -2 5 + 3386 261 1 Al 6 3 1 -1 2 F py 5.130 1 2 -2 6 + 3387 261 1 Al 7 3 1 0 2 F pz 5.130 1 2 -2 7 + 3388 261 1 Al 8 3 1 1 2 F px 5.130 1 2 -2 8 + 3389 261 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 -2 9 + 3390 261 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 -2 10 + 3391 261 1 Al 11 3 2 0 1 F dz2 5.259 1 2 -2 11 + 3392 261 1 Al 12 3 2 1 1 F dxz 5.259 1 2 -2 12 + 3393 261 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 -2 13 + 3394 262 1 Al 1 3 0 0 1 F s 5.960 2 2 -2 1 + 3395 262 1 Al 2 3 0 0 2 F s 4.527 2 2 -2 2 + 3396 262 1 Al 3 3 1 -1 1 F py 6.924 2 2 -2 3 + 3397 262 1 Al 4 3 1 0 1 F pz 6.924 2 2 -2 4 + 3398 262 1 Al 5 3 1 1 1 F px 6.924 2 2 -2 5 + 3399 262 1 Al 6 3 1 -1 2 F py 5.130 2 2 -2 6 + 3400 262 1 Al 7 3 1 0 2 F pz 5.130 2 2 -2 7 + 3401 262 1 Al 8 3 1 1 2 F px 5.130 2 2 -2 8 + 3402 262 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 -2 9 + 3403 262 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 -2 10 + 3404 262 1 Al 11 3 2 0 1 F dz2 5.259 2 2 -2 11 + 3405 262 1 Al 12 3 2 1 1 F dxz 5.259 2 2 -2 12 + 3406 262 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 -2 13 + 3407 263 1 Al 1 3 0 0 1 F s 5.960 3 2 -2 1 + 3408 263 1 Al 2 3 0 0 2 F s 4.527 3 2 -2 2 + 3409 263 1 Al 3 3 1 -1 1 F py 6.924 3 2 -2 3 + 3410 263 1 Al 4 3 1 0 1 F pz 6.924 3 2 -2 4 + 3411 263 1 Al 5 3 1 1 1 F px 6.924 3 2 -2 5 + 3412 263 1 Al 6 3 1 -1 2 F py 5.130 3 2 -2 6 + 3413 263 1 Al 7 3 1 0 2 F pz 5.130 3 2 -2 7 + 3414 263 1 Al 8 3 1 1 2 F px 5.130 3 2 -2 8 + 3415 263 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 -2 9 + 3416 263 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 -2 10 + 3417 263 1 Al 11 3 2 0 1 F dz2 5.259 3 2 -2 11 + 3418 263 1 Al 12 3 2 1 1 F dxz 5.259 3 2 -2 12 + 3419 263 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 -2 13 + 3420 264 1 Al 1 3 0 0 1 F s 5.960 -3 2 -2 1 + 3421 264 1 Al 2 3 0 0 2 F s 4.527 -3 2 -2 2 + 3422 264 1 Al 3 3 1 -1 1 F py 6.924 -3 2 -2 3 + 3423 264 1 Al 4 3 1 0 1 F pz 6.924 -3 2 -2 4 + 3424 264 1 Al 5 3 1 1 1 F px 6.924 -3 2 -2 5 + 3425 264 1 Al 6 3 1 -1 2 F py 5.130 -3 2 -2 6 + 3426 264 1 Al 7 3 1 0 2 F pz 5.130 -3 2 -2 7 + 3427 264 1 Al 8 3 1 1 2 F px 5.130 -3 2 -2 8 + 3428 264 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 -2 9 + 3429 264 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 -2 10 + 3430 264 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 -2 11 + 3431 264 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 -2 12 + 3432 264 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 -2 13 + 3433 265 1 Al 1 3 0 0 1 F s 5.960 -2 2 -2 1 + 3434 265 1 Al 2 3 0 0 2 F s 4.527 -2 2 -2 2 + 3435 265 1 Al 3 3 1 -1 1 F py 6.924 -2 2 -2 3 + 3436 265 1 Al 4 3 1 0 1 F pz 6.924 -2 2 -2 4 + 3437 265 1 Al 5 3 1 1 1 F px 6.924 -2 2 -2 5 + 3438 265 1 Al 6 3 1 -1 2 F py 5.130 -2 2 -2 6 + 3439 265 1 Al 7 3 1 0 2 F pz 5.130 -2 2 -2 7 + 3440 265 1 Al 8 3 1 1 2 F px 5.130 -2 2 -2 8 + 3441 265 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 -2 9 + 3442 265 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 -2 10 + 3443 265 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 -2 11 + 3444 265 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 -2 12 + 3445 265 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 -2 13 + 3446 266 1 Al 1 3 0 0 1 F s 5.960 -1 2 -2 1 + 3447 266 1 Al 2 3 0 0 2 F s 4.527 -1 2 -2 2 + 3448 266 1 Al 3 3 1 -1 1 F py 6.924 -1 2 -2 3 + 3449 266 1 Al 4 3 1 0 1 F pz 6.924 -1 2 -2 4 + 3450 266 1 Al 5 3 1 1 1 F px 6.924 -1 2 -2 5 + 3451 266 1 Al 6 3 1 -1 2 F py 5.130 -1 2 -2 6 + 3452 266 1 Al 7 3 1 0 2 F pz 5.130 -1 2 -2 7 + 3453 266 1 Al 8 3 1 1 2 F px 5.130 -1 2 -2 8 + 3454 266 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 -2 9 + 3455 266 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 -2 10 + 3456 266 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 -2 11 + 3457 266 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 -2 12 + 3458 266 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 -2 13 + 3459 267 1 Al 1 3 0 0 1 F s 5.960 0 3 -2 1 + 3460 267 1 Al 2 3 0 0 2 F s 4.527 0 3 -2 2 + 3461 267 1 Al 3 3 1 -1 1 F py 6.924 0 3 -2 3 + 3462 267 1 Al 4 3 1 0 1 F pz 6.924 0 3 -2 4 + 3463 267 1 Al 5 3 1 1 1 F px 6.924 0 3 -2 5 + 3464 267 1 Al 6 3 1 -1 2 F py 5.130 0 3 -2 6 + 3465 267 1 Al 7 3 1 0 2 F pz 5.130 0 3 -2 7 + 3466 267 1 Al 8 3 1 1 2 F px 5.130 0 3 -2 8 + 3467 267 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 -2 9 + 3468 267 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 -2 10 + 3469 267 1 Al 11 3 2 0 1 F dz2 5.259 0 3 -2 11 + 3470 267 1 Al 12 3 2 1 1 F dxz 5.259 0 3 -2 12 + 3471 267 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 -2 13 + 3472 268 1 Al 1 3 0 0 1 F s 5.960 1 3 -2 1 + 3473 268 1 Al 2 3 0 0 2 F s 4.527 1 3 -2 2 + 3474 268 1 Al 3 3 1 -1 1 F py 6.924 1 3 -2 3 + 3475 268 1 Al 4 3 1 0 1 F pz 6.924 1 3 -2 4 + 3476 268 1 Al 5 3 1 1 1 F px 6.924 1 3 -2 5 + 3477 268 1 Al 6 3 1 -1 2 F py 5.130 1 3 -2 6 + 3478 268 1 Al 7 3 1 0 2 F pz 5.130 1 3 -2 7 + 3479 268 1 Al 8 3 1 1 2 F px 5.130 1 3 -2 8 + 3480 268 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 -2 9 + 3481 268 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 -2 10 + 3482 268 1 Al 11 3 2 0 1 F dz2 5.259 1 3 -2 11 + 3483 268 1 Al 12 3 2 1 1 F dxz 5.259 1 3 -2 12 + 3484 268 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 -2 13 + 3485 269 1 Al 1 3 0 0 1 F s 5.960 2 3 -2 1 + 3486 269 1 Al 2 3 0 0 2 F s 4.527 2 3 -2 2 + 3487 269 1 Al 3 3 1 -1 1 F py 6.924 2 3 -2 3 + 3488 269 1 Al 4 3 1 0 1 F pz 6.924 2 3 -2 4 + 3489 269 1 Al 5 3 1 1 1 F px 6.924 2 3 -2 5 + 3490 269 1 Al 6 3 1 -1 2 F py 5.130 2 3 -2 6 + 3491 269 1 Al 7 3 1 0 2 F pz 5.130 2 3 -2 7 + 3492 269 1 Al 8 3 1 1 2 F px 5.130 2 3 -2 8 + 3493 269 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 -2 9 + 3494 269 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 -2 10 + 3495 269 1 Al 11 3 2 0 1 F dz2 5.259 2 3 -2 11 + 3496 269 1 Al 12 3 2 1 1 F dxz 5.259 2 3 -2 12 + 3497 269 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 -2 13 + 3498 270 1 Al 1 3 0 0 1 F s 5.960 3 3 -2 1 + 3499 270 1 Al 2 3 0 0 2 F s 4.527 3 3 -2 2 + 3500 270 1 Al 3 3 1 -1 1 F py 6.924 3 3 -2 3 + 3501 270 1 Al 4 3 1 0 1 F pz 6.924 3 3 -2 4 + 3502 270 1 Al 5 3 1 1 1 F px 6.924 3 3 -2 5 + 3503 270 1 Al 6 3 1 -1 2 F py 5.130 3 3 -2 6 + 3504 270 1 Al 7 3 1 0 2 F pz 5.130 3 3 -2 7 + 3505 270 1 Al 8 3 1 1 2 F px 5.130 3 3 -2 8 + 3506 270 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 -2 9 + 3507 270 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 -2 10 + 3508 270 1 Al 11 3 2 0 1 F dz2 5.259 3 3 -2 11 + 3509 270 1 Al 12 3 2 1 1 F dxz 5.259 3 3 -2 12 + 3510 270 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 -2 13 + 3511 271 1 Al 1 3 0 0 1 F s 5.960 -3 3 -2 1 + 3512 271 1 Al 2 3 0 0 2 F s 4.527 -3 3 -2 2 + 3513 271 1 Al 3 3 1 -1 1 F py 6.924 -3 3 -2 3 + 3514 271 1 Al 4 3 1 0 1 F pz 6.924 -3 3 -2 4 + 3515 271 1 Al 5 3 1 1 1 F px 6.924 -3 3 -2 5 + 3516 271 1 Al 6 3 1 -1 2 F py 5.130 -3 3 -2 6 + 3517 271 1 Al 7 3 1 0 2 F pz 5.130 -3 3 -2 7 + 3518 271 1 Al 8 3 1 1 2 F px 5.130 -3 3 -2 8 + 3519 271 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 -2 9 + 3520 271 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 -2 10 + 3521 271 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 -2 11 + 3522 271 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 -2 12 + 3523 271 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 -2 13 + 3524 272 1 Al 1 3 0 0 1 F s 5.960 -2 3 -2 1 + 3525 272 1 Al 2 3 0 0 2 F s 4.527 -2 3 -2 2 + 3526 272 1 Al 3 3 1 -1 1 F py 6.924 -2 3 -2 3 + 3527 272 1 Al 4 3 1 0 1 F pz 6.924 -2 3 -2 4 + 3528 272 1 Al 5 3 1 1 1 F px 6.924 -2 3 -2 5 + 3529 272 1 Al 6 3 1 -1 2 F py 5.130 -2 3 -2 6 + 3530 272 1 Al 7 3 1 0 2 F pz 5.130 -2 3 -2 7 + 3531 272 1 Al 8 3 1 1 2 F px 5.130 -2 3 -2 8 + 3532 272 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 -2 9 + 3533 272 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 -2 10 + 3534 272 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 -2 11 + 3535 272 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 -2 12 + 3536 272 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 -2 13 + 3537 273 1 Al 1 3 0 0 1 F s 5.960 -1 3 -2 1 + 3538 273 1 Al 2 3 0 0 2 F s 4.527 -1 3 -2 2 + 3539 273 1 Al 3 3 1 -1 1 F py 6.924 -1 3 -2 3 + 3540 273 1 Al 4 3 1 0 1 F pz 6.924 -1 3 -2 4 + 3541 273 1 Al 5 3 1 1 1 F px 6.924 -1 3 -2 5 + 3542 273 1 Al 6 3 1 -1 2 F py 5.130 -1 3 -2 6 + 3543 273 1 Al 7 3 1 0 2 F pz 5.130 -1 3 -2 7 + 3544 273 1 Al 8 3 1 1 2 F px 5.130 -1 3 -2 8 + 3545 273 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 -2 9 + 3546 273 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 -2 10 + 3547 273 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 -2 11 + 3548 273 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 -2 12 + 3549 273 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 -2 13 + 3550 274 1 Al 1 3 0 0 1 F s 5.960 0 -3 -2 1 + 3551 274 1 Al 2 3 0 0 2 F s 4.527 0 -3 -2 2 + 3552 274 1 Al 3 3 1 -1 1 F py 6.924 0 -3 -2 3 + 3553 274 1 Al 4 3 1 0 1 F pz 6.924 0 -3 -2 4 + 3554 274 1 Al 5 3 1 1 1 F px 6.924 0 -3 -2 5 + 3555 274 1 Al 6 3 1 -1 2 F py 5.130 0 -3 -2 6 + 3556 274 1 Al 7 3 1 0 2 F pz 5.130 0 -3 -2 7 + 3557 274 1 Al 8 3 1 1 2 F px 5.130 0 -3 -2 8 + 3558 274 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 -2 9 + 3559 274 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 -2 10 + 3560 274 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 -2 11 + 3561 274 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 -2 12 + 3562 274 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 -2 13 + 3563 275 1 Al 1 3 0 0 1 F s 5.960 1 -3 -2 1 + 3564 275 1 Al 2 3 0 0 2 F s 4.527 1 -3 -2 2 + 3565 275 1 Al 3 3 1 -1 1 F py 6.924 1 -3 -2 3 + 3566 275 1 Al 4 3 1 0 1 F pz 6.924 1 -3 -2 4 + 3567 275 1 Al 5 3 1 1 1 F px 6.924 1 -3 -2 5 + 3568 275 1 Al 6 3 1 -1 2 F py 5.130 1 -3 -2 6 + 3569 275 1 Al 7 3 1 0 2 F pz 5.130 1 -3 -2 7 + 3570 275 1 Al 8 3 1 1 2 F px 5.130 1 -3 -2 8 + 3571 275 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 -2 9 + 3572 275 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 -2 10 + 3573 275 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 -2 11 + 3574 275 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 -2 12 + 3575 275 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 -2 13 + 3576 276 1 Al 1 3 0 0 1 F s 5.960 2 -3 -2 1 + 3577 276 1 Al 2 3 0 0 2 F s 4.527 2 -3 -2 2 + 3578 276 1 Al 3 3 1 -1 1 F py 6.924 2 -3 -2 3 + 3579 276 1 Al 4 3 1 0 1 F pz 6.924 2 -3 -2 4 + 3580 276 1 Al 5 3 1 1 1 F px 6.924 2 -3 -2 5 + 3581 276 1 Al 6 3 1 -1 2 F py 5.130 2 -3 -2 6 + 3582 276 1 Al 7 3 1 0 2 F pz 5.130 2 -3 -2 7 + 3583 276 1 Al 8 3 1 1 2 F px 5.130 2 -3 -2 8 + 3584 276 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 -2 9 + 3585 276 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 -2 10 + 3586 276 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 -2 11 + 3587 276 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 -2 12 + 3588 276 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 -2 13 + 3589 277 1 Al 1 3 0 0 1 F s 5.960 3 -3 -2 1 + 3590 277 1 Al 2 3 0 0 2 F s 4.527 3 -3 -2 2 + 3591 277 1 Al 3 3 1 -1 1 F py 6.924 3 -3 -2 3 + 3592 277 1 Al 4 3 1 0 1 F pz 6.924 3 -3 -2 4 + 3593 277 1 Al 5 3 1 1 1 F px 6.924 3 -3 -2 5 + 3594 277 1 Al 6 3 1 -1 2 F py 5.130 3 -3 -2 6 + 3595 277 1 Al 7 3 1 0 2 F pz 5.130 3 -3 -2 7 + 3596 277 1 Al 8 3 1 1 2 F px 5.130 3 -3 -2 8 + 3597 277 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 -2 9 + 3598 277 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 -2 10 + 3599 277 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 -2 11 + 3600 277 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 -2 12 + 3601 277 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 -2 13 + 3602 278 1 Al 1 3 0 0 1 F s 5.960 -3 -3 -2 1 + 3603 278 1 Al 2 3 0 0 2 F s 4.527 -3 -3 -2 2 + 3604 278 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 -2 3 + 3605 278 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 -2 4 + 3606 278 1 Al 5 3 1 1 1 F px 6.924 -3 -3 -2 5 + 3607 278 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 -2 6 + 3608 278 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 -2 7 + 3609 278 1 Al 8 3 1 1 2 F px 5.130 -3 -3 -2 8 + 3610 278 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 -2 9 + 3611 278 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 -2 10 + 3612 278 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 -2 11 + 3613 278 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 -2 12 + 3614 278 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 -2 13 + 3615 279 1 Al 1 3 0 0 1 F s 5.960 -2 -3 -2 1 + 3616 279 1 Al 2 3 0 0 2 F s 4.527 -2 -3 -2 2 + 3617 279 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 -2 3 + 3618 279 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 -2 4 + 3619 279 1 Al 5 3 1 1 1 F px 6.924 -2 -3 -2 5 + 3620 279 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 -2 6 + 3621 279 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 -2 7 + 3622 279 1 Al 8 3 1 1 2 F px 5.130 -2 -3 -2 8 + 3623 279 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 -2 9 + 3624 279 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 -2 10 + 3625 279 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 -2 11 + 3626 279 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 -2 12 + 3627 279 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 -2 13 + 3628 280 1 Al 1 3 0 0 1 F s 5.960 -1 -3 -2 1 + 3629 280 1 Al 2 3 0 0 2 F s 4.527 -1 -3 -2 2 + 3630 280 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 -2 3 + 3631 280 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 -2 4 + 3632 280 1 Al 5 3 1 1 1 F px 6.924 -1 -3 -2 5 + 3633 280 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 -2 6 + 3634 280 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 -2 7 + 3635 280 1 Al 8 3 1 1 2 F px 5.130 -1 -3 -2 8 + 3636 280 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 -2 9 + 3637 280 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 -2 10 + 3638 280 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 -2 11 + 3639 280 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 -2 12 + 3640 280 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 -2 13 + 3641 281 1 Al 1 3 0 0 1 F s 5.960 0 -2 -2 1 + 3642 281 1 Al 2 3 0 0 2 F s 4.527 0 -2 -2 2 + 3643 281 1 Al 3 3 1 -1 1 F py 6.924 0 -2 -2 3 + 3644 281 1 Al 4 3 1 0 1 F pz 6.924 0 -2 -2 4 + 3645 281 1 Al 5 3 1 1 1 F px 6.924 0 -2 -2 5 + 3646 281 1 Al 6 3 1 -1 2 F py 5.130 0 -2 -2 6 + 3647 281 1 Al 7 3 1 0 2 F pz 5.130 0 -2 -2 7 + 3648 281 1 Al 8 3 1 1 2 F px 5.130 0 -2 -2 8 + 3649 281 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 -2 9 + 3650 281 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 -2 10 + 3651 281 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 -2 11 + 3652 281 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 -2 12 + 3653 281 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 -2 13 + 3654 282 1 Al 1 3 0 0 1 F s 5.960 1 -2 -2 1 + 3655 282 1 Al 2 3 0 0 2 F s 4.527 1 -2 -2 2 + 3656 282 1 Al 3 3 1 -1 1 F py 6.924 1 -2 -2 3 + 3657 282 1 Al 4 3 1 0 1 F pz 6.924 1 -2 -2 4 + 3658 282 1 Al 5 3 1 1 1 F px 6.924 1 -2 -2 5 + 3659 282 1 Al 6 3 1 -1 2 F py 5.130 1 -2 -2 6 + 3660 282 1 Al 7 3 1 0 2 F pz 5.130 1 -2 -2 7 + 3661 282 1 Al 8 3 1 1 2 F px 5.130 1 -2 -2 8 + 3662 282 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 -2 9 + 3663 282 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 -2 10 + 3664 282 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 -2 11 + 3665 282 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 -2 12 + 3666 282 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 -2 13 + 3667 283 1 Al 1 3 0 0 1 F s 5.960 2 -2 -2 1 + 3668 283 1 Al 2 3 0 0 2 F s 4.527 2 -2 -2 2 + 3669 283 1 Al 3 3 1 -1 1 F py 6.924 2 -2 -2 3 + 3670 283 1 Al 4 3 1 0 1 F pz 6.924 2 -2 -2 4 + 3671 283 1 Al 5 3 1 1 1 F px 6.924 2 -2 -2 5 + 3672 283 1 Al 6 3 1 -1 2 F py 5.130 2 -2 -2 6 + 3673 283 1 Al 7 3 1 0 2 F pz 5.130 2 -2 -2 7 + 3674 283 1 Al 8 3 1 1 2 F px 5.130 2 -2 -2 8 + 3675 283 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 -2 9 + 3676 283 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 -2 10 + 3677 283 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 -2 11 + 3678 283 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 -2 12 + 3679 283 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 -2 13 + 3680 284 1 Al 1 3 0 0 1 F s 5.960 3 -2 -2 1 + 3681 284 1 Al 2 3 0 0 2 F s 4.527 3 -2 -2 2 + 3682 284 1 Al 3 3 1 -1 1 F py 6.924 3 -2 -2 3 + 3683 284 1 Al 4 3 1 0 1 F pz 6.924 3 -2 -2 4 + 3684 284 1 Al 5 3 1 1 1 F px 6.924 3 -2 -2 5 + 3685 284 1 Al 6 3 1 -1 2 F py 5.130 3 -2 -2 6 + 3686 284 1 Al 7 3 1 0 2 F pz 5.130 3 -2 -2 7 + 3687 284 1 Al 8 3 1 1 2 F px 5.130 3 -2 -2 8 + 3688 284 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 -2 9 + 3689 284 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 -2 10 + 3690 284 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 -2 11 + 3691 284 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 -2 12 + 3692 284 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 -2 13 + 3693 285 1 Al 1 3 0 0 1 F s 5.960 -3 -2 -2 1 + 3694 285 1 Al 2 3 0 0 2 F s 4.527 -3 -2 -2 2 + 3695 285 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 -2 3 + 3696 285 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 -2 4 + 3697 285 1 Al 5 3 1 1 1 F px 6.924 -3 -2 -2 5 + 3698 285 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 -2 6 + 3699 285 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 -2 7 + 3700 285 1 Al 8 3 1 1 2 F px 5.130 -3 -2 -2 8 + 3701 285 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 -2 9 + 3702 285 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 -2 10 + 3703 285 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 -2 11 + 3704 285 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 -2 12 + 3705 285 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 -2 13 + 3706 286 1 Al 1 3 0 0 1 F s 5.960 -2 -2 -2 1 + 3707 286 1 Al 2 3 0 0 2 F s 4.527 -2 -2 -2 2 + 3708 286 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 -2 3 + 3709 286 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 -2 4 + 3710 286 1 Al 5 3 1 1 1 F px 6.924 -2 -2 -2 5 + 3711 286 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 -2 6 + 3712 286 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 -2 7 + 3713 286 1 Al 8 3 1 1 2 F px 5.130 -2 -2 -2 8 + 3714 286 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 -2 9 + 3715 286 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 -2 10 + 3716 286 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 -2 11 + 3717 286 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 -2 12 + 3718 286 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 -2 13 + 3719 287 1 Al 1 3 0 0 1 F s 5.960 -1 -2 -2 1 + 3720 287 1 Al 2 3 0 0 2 F s 4.527 -1 -2 -2 2 + 3721 287 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 -2 3 + 3722 287 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 -2 4 + 3723 287 1 Al 5 3 1 1 1 F px 6.924 -1 -2 -2 5 + 3724 287 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 -2 6 + 3725 287 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 -2 7 + 3726 287 1 Al 8 3 1 1 2 F px 5.130 -1 -2 -2 8 + 3727 287 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 -2 9 + 3728 287 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 -2 10 + 3729 287 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 -2 11 + 3730 287 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 -2 12 + 3731 287 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 -2 13 + 3732 288 1 Al 1 3 0 0 1 F s 5.960 0 -1 -2 1 + 3733 288 1 Al 2 3 0 0 2 F s 4.527 0 -1 -2 2 + 3734 288 1 Al 3 3 1 -1 1 F py 6.924 0 -1 -2 3 + 3735 288 1 Al 4 3 1 0 1 F pz 6.924 0 -1 -2 4 + 3736 288 1 Al 5 3 1 1 1 F px 6.924 0 -1 -2 5 + 3737 288 1 Al 6 3 1 -1 2 F py 5.130 0 -1 -2 6 + 3738 288 1 Al 7 3 1 0 2 F pz 5.130 0 -1 -2 7 + 3739 288 1 Al 8 3 1 1 2 F px 5.130 0 -1 -2 8 + 3740 288 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 -2 9 + 3741 288 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 -2 10 + 3742 288 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 -2 11 + 3743 288 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 -2 12 + 3744 288 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 -2 13 + 3745 289 1 Al 1 3 0 0 1 F s 5.960 1 -1 -2 1 + 3746 289 1 Al 2 3 0 0 2 F s 4.527 1 -1 -2 2 + 3747 289 1 Al 3 3 1 -1 1 F py 6.924 1 -1 -2 3 + 3748 289 1 Al 4 3 1 0 1 F pz 6.924 1 -1 -2 4 + 3749 289 1 Al 5 3 1 1 1 F px 6.924 1 -1 -2 5 + 3750 289 1 Al 6 3 1 -1 2 F py 5.130 1 -1 -2 6 + 3751 289 1 Al 7 3 1 0 2 F pz 5.130 1 -1 -2 7 + 3752 289 1 Al 8 3 1 1 2 F px 5.130 1 -1 -2 8 + 3753 289 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 -2 9 + 3754 289 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 -2 10 + 3755 289 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 -2 11 + 3756 289 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 -2 12 + 3757 289 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 -2 13 + 3758 290 1 Al 1 3 0 0 1 F s 5.960 2 -1 -2 1 + 3759 290 1 Al 2 3 0 0 2 F s 4.527 2 -1 -2 2 + 3760 290 1 Al 3 3 1 -1 1 F py 6.924 2 -1 -2 3 + 3761 290 1 Al 4 3 1 0 1 F pz 6.924 2 -1 -2 4 + 3762 290 1 Al 5 3 1 1 1 F px 6.924 2 -1 -2 5 + 3763 290 1 Al 6 3 1 -1 2 F py 5.130 2 -1 -2 6 + 3764 290 1 Al 7 3 1 0 2 F pz 5.130 2 -1 -2 7 + 3765 290 1 Al 8 3 1 1 2 F px 5.130 2 -1 -2 8 + 3766 290 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 -2 9 + 3767 290 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 -2 10 + 3768 290 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 -2 11 + 3769 290 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 -2 12 + 3770 290 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 -2 13 + 3771 291 1 Al 1 3 0 0 1 F s 5.960 3 -1 -2 1 + 3772 291 1 Al 2 3 0 0 2 F s 4.527 3 -1 -2 2 + 3773 291 1 Al 3 3 1 -1 1 F py 6.924 3 -1 -2 3 + 3774 291 1 Al 4 3 1 0 1 F pz 6.924 3 -1 -2 4 + 3775 291 1 Al 5 3 1 1 1 F px 6.924 3 -1 -2 5 + 3776 291 1 Al 6 3 1 -1 2 F py 5.130 3 -1 -2 6 + 3777 291 1 Al 7 3 1 0 2 F pz 5.130 3 -1 -2 7 + 3778 291 1 Al 8 3 1 1 2 F px 5.130 3 -1 -2 8 + 3779 291 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 -2 9 + 3780 291 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 -2 10 + 3781 291 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 -2 11 + 3782 291 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 -2 12 + 3783 291 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 -2 13 + 3784 292 1 Al 1 3 0 0 1 F s 5.960 -3 -1 -2 1 + 3785 292 1 Al 2 3 0 0 2 F s 4.527 -3 -1 -2 2 + 3786 292 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 -2 3 + 3787 292 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 -2 4 + 3788 292 1 Al 5 3 1 1 1 F px 6.924 -3 -1 -2 5 + 3789 292 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 -2 6 + 3790 292 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 -2 7 + 3791 292 1 Al 8 3 1 1 2 F px 5.130 -3 -1 -2 8 + 3792 292 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 -2 9 + 3793 292 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 -2 10 + 3794 292 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 -2 11 + 3795 292 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 -2 12 + 3796 292 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 -2 13 + 3797 293 1 Al 1 3 0 0 1 F s 5.960 -2 -1 -2 1 + 3798 293 1 Al 2 3 0 0 2 F s 4.527 -2 -1 -2 2 + 3799 293 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 -2 3 + 3800 293 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 -2 4 + 3801 293 1 Al 5 3 1 1 1 F px 6.924 -2 -1 -2 5 + 3802 293 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 -2 6 + 3803 293 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 -2 7 + 3804 293 1 Al 8 3 1 1 2 F px 5.130 -2 -1 -2 8 + 3805 293 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 -2 9 + 3806 293 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 -2 10 + 3807 293 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 -2 11 + 3808 293 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 -2 12 + 3809 293 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 -2 13 + 3810 294 1 Al 1 3 0 0 1 F s 5.960 -1 -1 -2 1 + 3811 294 1 Al 2 3 0 0 2 F s 4.527 -1 -1 -2 2 + 3812 294 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 -2 3 + 3813 294 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 -2 4 + 3814 294 1 Al 5 3 1 1 1 F px 6.924 -1 -1 -2 5 + 3815 294 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 -2 6 + 3816 294 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 -2 7 + 3817 294 1 Al 8 3 1 1 2 F px 5.130 -1 -1 -2 8 + 3818 294 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 -2 9 + 3819 294 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 -2 10 + 3820 294 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 -2 11 + 3821 294 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 -2 12 + 3822 294 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 -2 13 + 3823 295 1 Al 1 3 0 0 1 F s 5.960 0 0 -1 1 + 3824 295 1 Al 2 3 0 0 2 F s 4.527 0 0 -1 2 + 3825 295 1 Al 3 3 1 -1 1 F py 6.924 0 0 -1 3 + 3826 295 1 Al 4 3 1 0 1 F pz 6.924 0 0 -1 4 + 3827 295 1 Al 5 3 1 1 1 F px 6.924 0 0 -1 5 + 3828 295 1 Al 6 3 1 -1 2 F py 5.130 0 0 -1 6 + 3829 295 1 Al 7 3 1 0 2 F pz 5.130 0 0 -1 7 + 3830 295 1 Al 8 3 1 1 2 F px 5.130 0 0 -1 8 + 3831 295 1 Al 9 3 2 -2 1 F dxy 5.259 0 0 -1 9 + 3832 295 1 Al 10 3 2 -1 1 F dyz 5.259 0 0 -1 10 + 3833 295 1 Al 11 3 2 0 1 F dz2 5.259 0 0 -1 11 + 3834 295 1 Al 12 3 2 1 1 F dxz 5.259 0 0 -1 12 + 3835 295 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 0 -1 13 + 3836 296 1 Al 1 3 0 0 1 F s 5.960 1 0 -1 1 + 3837 296 1 Al 2 3 0 0 2 F s 4.527 1 0 -1 2 + 3838 296 1 Al 3 3 1 -1 1 F py 6.924 1 0 -1 3 + 3839 296 1 Al 4 3 1 0 1 F pz 6.924 1 0 -1 4 + 3840 296 1 Al 5 3 1 1 1 F px 6.924 1 0 -1 5 + 3841 296 1 Al 6 3 1 -1 2 F py 5.130 1 0 -1 6 + 3842 296 1 Al 7 3 1 0 2 F pz 5.130 1 0 -1 7 + 3843 296 1 Al 8 3 1 1 2 F px 5.130 1 0 -1 8 + 3844 296 1 Al 9 3 2 -2 1 F dxy 5.259 1 0 -1 9 + 3845 296 1 Al 10 3 2 -1 1 F dyz 5.259 1 0 -1 10 + 3846 296 1 Al 11 3 2 0 1 F dz2 5.259 1 0 -1 11 + 3847 296 1 Al 12 3 2 1 1 F dxz 5.259 1 0 -1 12 + 3848 296 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 0 -1 13 + 3849 297 1 Al 1 3 0 0 1 F s 5.960 2 0 -1 1 + 3850 297 1 Al 2 3 0 0 2 F s 4.527 2 0 -1 2 + 3851 297 1 Al 3 3 1 -1 1 F py 6.924 2 0 -1 3 + 3852 297 1 Al 4 3 1 0 1 F pz 6.924 2 0 -1 4 + 3853 297 1 Al 5 3 1 1 1 F px 6.924 2 0 -1 5 + 3854 297 1 Al 6 3 1 -1 2 F py 5.130 2 0 -1 6 + 3855 297 1 Al 7 3 1 0 2 F pz 5.130 2 0 -1 7 + 3856 297 1 Al 8 3 1 1 2 F px 5.130 2 0 -1 8 + 3857 297 1 Al 9 3 2 -2 1 F dxy 5.259 2 0 -1 9 + 3858 297 1 Al 10 3 2 -1 1 F dyz 5.259 2 0 -1 10 + 3859 297 1 Al 11 3 2 0 1 F dz2 5.259 2 0 -1 11 + 3860 297 1 Al 12 3 2 1 1 F dxz 5.259 2 0 -1 12 + 3861 297 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 0 -1 13 + 3862 298 1 Al 1 3 0 0 1 F s 5.960 3 0 -1 1 + 3863 298 1 Al 2 3 0 0 2 F s 4.527 3 0 -1 2 + 3864 298 1 Al 3 3 1 -1 1 F py 6.924 3 0 -1 3 + 3865 298 1 Al 4 3 1 0 1 F pz 6.924 3 0 -1 4 + 3866 298 1 Al 5 3 1 1 1 F px 6.924 3 0 -1 5 + 3867 298 1 Al 6 3 1 -1 2 F py 5.130 3 0 -1 6 + 3868 298 1 Al 7 3 1 0 2 F pz 5.130 3 0 -1 7 + 3869 298 1 Al 8 3 1 1 2 F px 5.130 3 0 -1 8 + 3870 298 1 Al 9 3 2 -2 1 F dxy 5.259 3 0 -1 9 + 3871 298 1 Al 10 3 2 -1 1 F dyz 5.259 3 0 -1 10 + 3872 298 1 Al 11 3 2 0 1 F dz2 5.259 3 0 -1 11 + 3873 298 1 Al 12 3 2 1 1 F dxz 5.259 3 0 -1 12 + 3874 298 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 0 -1 13 + 3875 299 1 Al 1 3 0 0 1 F s 5.960 -3 0 -1 1 + 3876 299 1 Al 2 3 0 0 2 F s 4.527 -3 0 -1 2 + 3877 299 1 Al 3 3 1 -1 1 F py 6.924 -3 0 -1 3 + 3878 299 1 Al 4 3 1 0 1 F pz 6.924 -3 0 -1 4 + 3879 299 1 Al 5 3 1 1 1 F px 6.924 -3 0 -1 5 + 3880 299 1 Al 6 3 1 -1 2 F py 5.130 -3 0 -1 6 + 3881 299 1 Al 7 3 1 0 2 F pz 5.130 -3 0 -1 7 + 3882 299 1 Al 8 3 1 1 2 F px 5.130 -3 0 -1 8 + 3883 299 1 Al 9 3 2 -2 1 F dxy 5.259 -3 0 -1 9 + 3884 299 1 Al 10 3 2 -1 1 F dyz 5.259 -3 0 -1 10 + 3885 299 1 Al 11 3 2 0 1 F dz2 5.259 -3 0 -1 11 + 3886 299 1 Al 12 3 2 1 1 F dxz 5.259 -3 0 -1 12 + 3887 299 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 0 -1 13 + 3888 300 1 Al 1 3 0 0 1 F s 5.960 -2 0 -1 1 + 3889 300 1 Al 2 3 0 0 2 F s 4.527 -2 0 -1 2 + 3890 300 1 Al 3 3 1 -1 1 F py 6.924 -2 0 -1 3 + 3891 300 1 Al 4 3 1 0 1 F pz 6.924 -2 0 -1 4 + 3892 300 1 Al 5 3 1 1 1 F px 6.924 -2 0 -1 5 + 3893 300 1 Al 6 3 1 -1 2 F py 5.130 -2 0 -1 6 + 3894 300 1 Al 7 3 1 0 2 F pz 5.130 -2 0 -1 7 + 3895 300 1 Al 8 3 1 1 2 F px 5.130 -2 0 -1 8 + 3896 300 1 Al 9 3 2 -2 1 F dxy 5.259 -2 0 -1 9 + 3897 300 1 Al 10 3 2 -1 1 F dyz 5.259 -2 0 -1 10 + 3898 300 1 Al 11 3 2 0 1 F dz2 5.259 -2 0 -1 11 + 3899 300 1 Al 12 3 2 1 1 F dxz 5.259 -2 0 -1 12 + 3900 300 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 0 -1 13 + 3901 301 1 Al 1 3 0 0 1 F s 5.960 -1 0 -1 1 + 3902 301 1 Al 2 3 0 0 2 F s 4.527 -1 0 -1 2 + 3903 301 1 Al 3 3 1 -1 1 F py 6.924 -1 0 -1 3 + 3904 301 1 Al 4 3 1 0 1 F pz 6.924 -1 0 -1 4 + 3905 301 1 Al 5 3 1 1 1 F px 6.924 -1 0 -1 5 + 3906 301 1 Al 6 3 1 -1 2 F py 5.130 -1 0 -1 6 + 3907 301 1 Al 7 3 1 0 2 F pz 5.130 -1 0 -1 7 + 3908 301 1 Al 8 3 1 1 2 F px 5.130 -1 0 -1 8 + 3909 301 1 Al 9 3 2 -2 1 F dxy 5.259 -1 0 -1 9 + 3910 301 1 Al 10 3 2 -1 1 F dyz 5.259 -1 0 -1 10 + 3911 301 1 Al 11 3 2 0 1 F dz2 5.259 -1 0 -1 11 + 3912 301 1 Al 12 3 2 1 1 F dxz 5.259 -1 0 -1 12 + 3913 301 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 0 -1 13 + 3914 302 1 Al 1 3 0 0 1 F s 5.960 0 1 -1 1 + 3915 302 1 Al 2 3 0 0 2 F s 4.527 0 1 -1 2 + 3916 302 1 Al 3 3 1 -1 1 F py 6.924 0 1 -1 3 + 3917 302 1 Al 4 3 1 0 1 F pz 6.924 0 1 -1 4 + 3918 302 1 Al 5 3 1 1 1 F px 6.924 0 1 -1 5 + 3919 302 1 Al 6 3 1 -1 2 F py 5.130 0 1 -1 6 + 3920 302 1 Al 7 3 1 0 2 F pz 5.130 0 1 -1 7 + 3921 302 1 Al 8 3 1 1 2 F px 5.130 0 1 -1 8 + 3922 302 1 Al 9 3 2 -2 1 F dxy 5.259 0 1 -1 9 + 3923 302 1 Al 10 3 2 -1 1 F dyz 5.259 0 1 -1 10 + 3924 302 1 Al 11 3 2 0 1 F dz2 5.259 0 1 -1 11 + 3925 302 1 Al 12 3 2 1 1 F dxz 5.259 0 1 -1 12 + 3926 302 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 1 -1 13 + 3927 303 1 Al 1 3 0 0 1 F s 5.960 1 1 -1 1 + 3928 303 1 Al 2 3 0 0 2 F s 4.527 1 1 -1 2 + 3929 303 1 Al 3 3 1 -1 1 F py 6.924 1 1 -1 3 + 3930 303 1 Al 4 3 1 0 1 F pz 6.924 1 1 -1 4 + 3931 303 1 Al 5 3 1 1 1 F px 6.924 1 1 -1 5 + 3932 303 1 Al 6 3 1 -1 2 F py 5.130 1 1 -1 6 + 3933 303 1 Al 7 3 1 0 2 F pz 5.130 1 1 -1 7 + 3934 303 1 Al 8 3 1 1 2 F px 5.130 1 1 -1 8 + 3935 303 1 Al 9 3 2 -2 1 F dxy 5.259 1 1 -1 9 + 3936 303 1 Al 10 3 2 -1 1 F dyz 5.259 1 1 -1 10 + 3937 303 1 Al 11 3 2 0 1 F dz2 5.259 1 1 -1 11 + 3938 303 1 Al 12 3 2 1 1 F dxz 5.259 1 1 -1 12 + 3939 303 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 1 -1 13 + 3940 304 1 Al 1 3 0 0 1 F s 5.960 2 1 -1 1 + 3941 304 1 Al 2 3 0 0 2 F s 4.527 2 1 -1 2 + 3942 304 1 Al 3 3 1 -1 1 F py 6.924 2 1 -1 3 + 3943 304 1 Al 4 3 1 0 1 F pz 6.924 2 1 -1 4 + 3944 304 1 Al 5 3 1 1 1 F px 6.924 2 1 -1 5 + 3945 304 1 Al 6 3 1 -1 2 F py 5.130 2 1 -1 6 + 3946 304 1 Al 7 3 1 0 2 F pz 5.130 2 1 -1 7 + 3947 304 1 Al 8 3 1 1 2 F px 5.130 2 1 -1 8 + 3948 304 1 Al 9 3 2 -2 1 F dxy 5.259 2 1 -1 9 + 3949 304 1 Al 10 3 2 -1 1 F dyz 5.259 2 1 -1 10 + 3950 304 1 Al 11 3 2 0 1 F dz2 5.259 2 1 -1 11 + 3951 304 1 Al 12 3 2 1 1 F dxz 5.259 2 1 -1 12 + 3952 304 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 1 -1 13 + 3953 305 1 Al 1 3 0 0 1 F s 5.960 3 1 -1 1 + 3954 305 1 Al 2 3 0 0 2 F s 4.527 3 1 -1 2 + 3955 305 1 Al 3 3 1 -1 1 F py 6.924 3 1 -1 3 + 3956 305 1 Al 4 3 1 0 1 F pz 6.924 3 1 -1 4 + 3957 305 1 Al 5 3 1 1 1 F px 6.924 3 1 -1 5 + 3958 305 1 Al 6 3 1 -1 2 F py 5.130 3 1 -1 6 + 3959 305 1 Al 7 3 1 0 2 F pz 5.130 3 1 -1 7 + 3960 305 1 Al 8 3 1 1 2 F px 5.130 3 1 -1 8 + 3961 305 1 Al 9 3 2 -2 1 F dxy 5.259 3 1 -1 9 + 3962 305 1 Al 10 3 2 -1 1 F dyz 5.259 3 1 -1 10 + 3963 305 1 Al 11 3 2 0 1 F dz2 5.259 3 1 -1 11 + 3964 305 1 Al 12 3 2 1 1 F dxz 5.259 3 1 -1 12 + 3965 305 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 1 -1 13 + 3966 306 1 Al 1 3 0 0 1 F s 5.960 -3 1 -1 1 + 3967 306 1 Al 2 3 0 0 2 F s 4.527 -3 1 -1 2 + 3968 306 1 Al 3 3 1 -1 1 F py 6.924 -3 1 -1 3 + 3969 306 1 Al 4 3 1 0 1 F pz 6.924 -3 1 -1 4 + 3970 306 1 Al 5 3 1 1 1 F px 6.924 -3 1 -1 5 + 3971 306 1 Al 6 3 1 -1 2 F py 5.130 -3 1 -1 6 + 3972 306 1 Al 7 3 1 0 2 F pz 5.130 -3 1 -1 7 + 3973 306 1 Al 8 3 1 1 2 F px 5.130 -3 1 -1 8 + 3974 306 1 Al 9 3 2 -2 1 F dxy 5.259 -3 1 -1 9 + 3975 306 1 Al 10 3 2 -1 1 F dyz 5.259 -3 1 -1 10 + 3976 306 1 Al 11 3 2 0 1 F dz2 5.259 -3 1 -1 11 + 3977 306 1 Al 12 3 2 1 1 F dxz 5.259 -3 1 -1 12 + 3978 306 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 1 -1 13 + 3979 307 1 Al 1 3 0 0 1 F s 5.960 -2 1 -1 1 + 3980 307 1 Al 2 3 0 0 2 F s 4.527 -2 1 -1 2 + 3981 307 1 Al 3 3 1 -1 1 F py 6.924 -2 1 -1 3 + 3982 307 1 Al 4 3 1 0 1 F pz 6.924 -2 1 -1 4 + 3983 307 1 Al 5 3 1 1 1 F px 6.924 -2 1 -1 5 + 3984 307 1 Al 6 3 1 -1 2 F py 5.130 -2 1 -1 6 + 3985 307 1 Al 7 3 1 0 2 F pz 5.130 -2 1 -1 7 + 3986 307 1 Al 8 3 1 1 2 F px 5.130 -2 1 -1 8 + 3987 307 1 Al 9 3 2 -2 1 F dxy 5.259 -2 1 -1 9 + 3988 307 1 Al 10 3 2 -1 1 F dyz 5.259 -2 1 -1 10 + 3989 307 1 Al 11 3 2 0 1 F dz2 5.259 -2 1 -1 11 + 3990 307 1 Al 12 3 2 1 1 F dxz 5.259 -2 1 -1 12 + 3991 307 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 1 -1 13 + 3992 308 1 Al 1 3 0 0 1 F s 5.960 -1 1 -1 1 + 3993 308 1 Al 2 3 0 0 2 F s 4.527 -1 1 -1 2 + 3994 308 1 Al 3 3 1 -1 1 F py 6.924 -1 1 -1 3 + 3995 308 1 Al 4 3 1 0 1 F pz 6.924 -1 1 -1 4 + 3996 308 1 Al 5 3 1 1 1 F px 6.924 -1 1 -1 5 + 3997 308 1 Al 6 3 1 -1 2 F py 5.130 -1 1 -1 6 + 3998 308 1 Al 7 3 1 0 2 F pz 5.130 -1 1 -1 7 + 3999 308 1 Al 8 3 1 1 2 F px 5.130 -1 1 -1 8 + 4000 308 1 Al 9 3 2 -2 1 F dxy 5.259 -1 1 -1 9 + 4001 308 1 Al 10 3 2 -1 1 F dyz 5.259 -1 1 -1 10 + 4002 308 1 Al 11 3 2 0 1 F dz2 5.259 -1 1 -1 11 + 4003 308 1 Al 12 3 2 1 1 F dxz 5.259 -1 1 -1 12 + 4004 308 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 1 -1 13 + 4005 309 1 Al 1 3 0 0 1 F s 5.960 0 2 -1 1 + 4006 309 1 Al 2 3 0 0 2 F s 4.527 0 2 -1 2 + 4007 309 1 Al 3 3 1 -1 1 F py 6.924 0 2 -1 3 + 4008 309 1 Al 4 3 1 0 1 F pz 6.924 0 2 -1 4 + 4009 309 1 Al 5 3 1 1 1 F px 6.924 0 2 -1 5 + 4010 309 1 Al 6 3 1 -1 2 F py 5.130 0 2 -1 6 + 4011 309 1 Al 7 3 1 0 2 F pz 5.130 0 2 -1 7 + 4012 309 1 Al 8 3 1 1 2 F px 5.130 0 2 -1 8 + 4013 309 1 Al 9 3 2 -2 1 F dxy 5.259 0 2 -1 9 + 4014 309 1 Al 10 3 2 -1 1 F dyz 5.259 0 2 -1 10 + 4015 309 1 Al 11 3 2 0 1 F dz2 5.259 0 2 -1 11 + 4016 309 1 Al 12 3 2 1 1 F dxz 5.259 0 2 -1 12 + 4017 309 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 2 -1 13 + 4018 310 1 Al 1 3 0 0 1 F s 5.960 1 2 -1 1 + 4019 310 1 Al 2 3 0 0 2 F s 4.527 1 2 -1 2 + 4020 310 1 Al 3 3 1 -1 1 F py 6.924 1 2 -1 3 + 4021 310 1 Al 4 3 1 0 1 F pz 6.924 1 2 -1 4 + 4022 310 1 Al 5 3 1 1 1 F px 6.924 1 2 -1 5 + 4023 310 1 Al 6 3 1 -1 2 F py 5.130 1 2 -1 6 + 4024 310 1 Al 7 3 1 0 2 F pz 5.130 1 2 -1 7 + 4025 310 1 Al 8 3 1 1 2 F px 5.130 1 2 -1 8 + 4026 310 1 Al 9 3 2 -2 1 F dxy 5.259 1 2 -1 9 + 4027 310 1 Al 10 3 2 -1 1 F dyz 5.259 1 2 -1 10 + 4028 310 1 Al 11 3 2 0 1 F dz2 5.259 1 2 -1 11 + 4029 310 1 Al 12 3 2 1 1 F dxz 5.259 1 2 -1 12 + 4030 310 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 2 -1 13 + 4031 311 1 Al 1 3 0 0 1 F s 5.960 2 2 -1 1 + 4032 311 1 Al 2 3 0 0 2 F s 4.527 2 2 -1 2 + 4033 311 1 Al 3 3 1 -1 1 F py 6.924 2 2 -1 3 + 4034 311 1 Al 4 3 1 0 1 F pz 6.924 2 2 -1 4 + 4035 311 1 Al 5 3 1 1 1 F px 6.924 2 2 -1 5 + 4036 311 1 Al 6 3 1 -1 2 F py 5.130 2 2 -1 6 + 4037 311 1 Al 7 3 1 0 2 F pz 5.130 2 2 -1 7 + 4038 311 1 Al 8 3 1 1 2 F px 5.130 2 2 -1 8 + 4039 311 1 Al 9 3 2 -2 1 F dxy 5.259 2 2 -1 9 + 4040 311 1 Al 10 3 2 -1 1 F dyz 5.259 2 2 -1 10 + 4041 311 1 Al 11 3 2 0 1 F dz2 5.259 2 2 -1 11 + 4042 311 1 Al 12 3 2 1 1 F dxz 5.259 2 2 -1 12 + 4043 311 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 2 -1 13 + 4044 312 1 Al 1 3 0 0 1 F s 5.960 3 2 -1 1 + 4045 312 1 Al 2 3 0 0 2 F s 4.527 3 2 -1 2 + 4046 312 1 Al 3 3 1 -1 1 F py 6.924 3 2 -1 3 + 4047 312 1 Al 4 3 1 0 1 F pz 6.924 3 2 -1 4 + 4048 312 1 Al 5 3 1 1 1 F px 6.924 3 2 -1 5 + 4049 312 1 Al 6 3 1 -1 2 F py 5.130 3 2 -1 6 + 4050 312 1 Al 7 3 1 0 2 F pz 5.130 3 2 -1 7 + 4051 312 1 Al 8 3 1 1 2 F px 5.130 3 2 -1 8 + 4052 312 1 Al 9 3 2 -2 1 F dxy 5.259 3 2 -1 9 + 4053 312 1 Al 10 3 2 -1 1 F dyz 5.259 3 2 -1 10 + 4054 312 1 Al 11 3 2 0 1 F dz2 5.259 3 2 -1 11 + 4055 312 1 Al 12 3 2 1 1 F dxz 5.259 3 2 -1 12 + 4056 312 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 2 -1 13 + 4057 313 1 Al 1 3 0 0 1 F s 5.960 -3 2 -1 1 + 4058 313 1 Al 2 3 0 0 2 F s 4.527 -3 2 -1 2 + 4059 313 1 Al 3 3 1 -1 1 F py 6.924 -3 2 -1 3 + 4060 313 1 Al 4 3 1 0 1 F pz 6.924 -3 2 -1 4 + 4061 313 1 Al 5 3 1 1 1 F px 6.924 -3 2 -1 5 + 4062 313 1 Al 6 3 1 -1 2 F py 5.130 -3 2 -1 6 + 4063 313 1 Al 7 3 1 0 2 F pz 5.130 -3 2 -1 7 + 4064 313 1 Al 8 3 1 1 2 F px 5.130 -3 2 -1 8 + 4065 313 1 Al 9 3 2 -2 1 F dxy 5.259 -3 2 -1 9 + 4066 313 1 Al 10 3 2 -1 1 F dyz 5.259 -3 2 -1 10 + 4067 313 1 Al 11 3 2 0 1 F dz2 5.259 -3 2 -1 11 + 4068 313 1 Al 12 3 2 1 1 F dxz 5.259 -3 2 -1 12 + 4069 313 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 2 -1 13 + 4070 314 1 Al 1 3 0 0 1 F s 5.960 -2 2 -1 1 + 4071 314 1 Al 2 3 0 0 2 F s 4.527 -2 2 -1 2 + 4072 314 1 Al 3 3 1 -1 1 F py 6.924 -2 2 -1 3 + 4073 314 1 Al 4 3 1 0 1 F pz 6.924 -2 2 -1 4 + 4074 314 1 Al 5 3 1 1 1 F px 6.924 -2 2 -1 5 + 4075 314 1 Al 6 3 1 -1 2 F py 5.130 -2 2 -1 6 + 4076 314 1 Al 7 3 1 0 2 F pz 5.130 -2 2 -1 7 + 4077 314 1 Al 8 3 1 1 2 F px 5.130 -2 2 -1 8 + 4078 314 1 Al 9 3 2 -2 1 F dxy 5.259 -2 2 -1 9 + 4079 314 1 Al 10 3 2 -1 1 F dyz 5.259 -2 2 -1 10 + 4080 314 1 Al 11 3 2 0 1 F dz2 5.259 -2 2 -1 11 + 4081 314 1 Al 12 3 2 1 1 F dxz 5.259 -2 2 -1 12 + 4082 314 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 2 -1 13 + 4083 315 1 Al 1 3 0 0 1 F s 5.960 -1 2 -1 1 + 4084 315 1 Al 2 3 0 0 2 F s 4.527 -1 2 -1 2 + 4085 315 1 Al 3 3 1 -1 1 F py 6.924 -1 2 -1 3 + 4086 315 1 Al 4 3 1 0 1 F pz 6.924 -1 2 -1 4 + 4087 315 1 Al 5 3 1 1 1 F px 6.924 -1 2 -1 5 + 4088 315 1 Al 6 3 1 -1 2 F py 5.130 -1 2 -1 6 + 4089 315 1 Al 7 3 1 0 2 F pz 5.130 -1 2 -1 7 + 4090 315 1 Al 8 3 1 1 2 F px 5.130 -1 2 -1 8 + 4091 315 1 Al 9 3 2 -2 1 F dxy 5.259 -1 2 -1 9 + 4092 315 1 Al 10 3 2 -1 1 F dyz 5.259 -1 2 -1 10 + 4093 315 1 Al 11 3 2 0 1 F dz2 5.259 -1 2 -1 11 + 4094 315 1 Al 12 3 2 1 1 F dxz 5.259 -1 2 -1 12 + 4095 315 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 2 -1 13 + 4096 316 1 Al 1 3 0 0 1 F s 5.960 0 3 -1 1 + 4097 316 1 Al 2 3 0 0 2 F s 4.527 0 3 -1 2 + 4098 316 1 Al 3 3 1 -1 1 F py 6.924 0 3 -1 3 + 4099 316 1 Al 4 3 1 0 1 F pz 6.924 0 3 -1 4 + 4100 316 1 Al 5 3 1 1 1 F px 6.924 0 3 -1 5 + 4101 316 1 Al 6 3 1 -1 2 F py 5.130 0 3 -1 6 + 4102 316 1 Al 7 3 1 0 2 F pz 5.130 0 3 -1 7 + 4103 316 1 Al 8 3 1 1 2 F px 5.130 0 3 -1 8 + 4104 316 1 Al 9 3 2 -2 1 F dxy 5.259 0 3 -1 9 + 4105 316 1 Al 10 3 2 -1 1 F dyz 5.259 0 3 -1 10 + 4106 316 1 Al 11 3 2 0 1 F dz2 5.259 0 3 -1 11 + 4107 316 1 Al 12 3 2 1 1 F dxz 5.259 0 3 -1 12 + 4108 316 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 3 -1 13 + 4109 317 1 Al 1 3 0 0 1 F s 5.960 1 3 -1 1 + 4110 317 1 Al 2 3 0 0 2 F s 4.527 1 3 -1 2 + 4111 317 1 Al 3 3 1 -1 1 F py 6.924 1 3 -1 3 + 4112 317 1 Al 4 3 1 0 1 F pz 6.924 1 3 -1 4 + 4113 317 1 Al 5 3 1 1 1 F px 6.924 1 3 -1 5 + 4114 317 1 Al 6 3 1 -1 2 F py 5.130 1 3 -1 6 + 4115 317 1 Al 7 3 1 0 2 F pz 5.130 1 3 -1 7 + 4116 317 1 Al 8 3 1 1 2 F px 5.130 1 3 -1 8 + 4117 317 1 Al 9 3 2 -2 1 F dxy 5.259 1 3 -1 9 + 4118 317 1 Al 10 3 2 -1 1 F dyz 5.259 1 3 -1 10 + 4119 317 1 Al 11 3 2 0 1 F dz2 5.259 1 3 -1 11 + 4120 317 1 Al 12 3 2 1 1 F dxz 5.259 1 3 -1 12 + 4121 317 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 3 -1 13 + 4122 318 1 Al 1 3 0 0 1 F s 5.960 2 3 -1 1 + 4123 318 1 Al 2 3 0 0 2 F s 4.527 2 3 -1 2 + 4124 318 1 Al 3 3 1 -1 1 F py 6.924 2 3 -1 3 + 4125 318 1 Al 4 3 1 0 1 F pz 6.924 2 3 -1 4 + 4126 318 1 Al 5 3 1 1 1 F px 6.924 2 3 -1 5 + 4127 318 1 Al 6 3 1 -1 2 F py 5.130 2 3 -1 6 + 4128 318 1 Al 7 3 1 0 2 F pz 5.130 2 3 -1 7 + 4129 318 1 Al 8 3 1 1 2 F px 5.130 2 3 -1 8 + 4130 318 1 Al 9 3 2 -2 1 F dxy 5.259 2 3 -1 9 + 4131 318 1 Al 10 3 2 -1 1 F dyz 5.259 2 3 -1 10 + 4132 318 1 Al 11 3 2 0 1 F dz2 5.259 2 3 -1 11 + 4133 318 1 Al 12 3 2 1 1 F dxz 5.259 2 3 -1 12 + 4134 318 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 3 -1 13 + 4135 319 1 Al 1 3 0 0 1 F s 5.960 3 3 -1 1 + 4136 319 1 Al 2 3 0 0 2 F s 4.527 3 3 -1 2 + 4137 319 1 Al 3 3 1 -1 1 F py 6.924 3 3 -1 3 + 4138 319 1 Al 4 3 1 0 1 F pz 6.924 3 3 -1 4 + 4139 319 1 Al 5 3 1 1 1 F px 6.924 3 3 -1 5 + 4140 319 1 Al 6 3 1 -1 2 F py 5.130 3 3 -1 6 + 4141 319 1 Al 7 3 1 0 2 F pz 5.130 3 3 -1 7 + 4142 319 1 Al 8 3 1 1 2 F px 5.130 3 3 -1 8 + 4143 319 1 Al 9 3 2 -2 1 F dxy 5.259 3 3 -1 9 + 4144 319 1 Al 10 3 2 -1 1 F dyz 5.259 3 3 -1 10 + 4145 319 1 Al 11 3 2 0 1 F dz2 5.259 3 3 -1 11 + 4146 319 1 Al 12 3 2 1 1 F dxz 5.259 3 3 -1 12 + 4147 319 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 3 -1 13 + 4148 320 1 Al 1 3 0 0 1 F s 5.960 -3 3 -1 1 + 4149 320 1 Al 2 3 0 0 2 F s 4.527 -3 3 -1 2 + 4150 320 1 Al 3 3 1 -1 1 F py 6.924 -3 3 -1 3 + 4151 320 1 Al 4 3 1 0 1 F pz 6.924 -3 3 -1 4 + 4152 320 1 Al 5 3 1 1 1 F px 6.924 -3 3 -1 5 + 4153 320 1 Al 6 3 1 -1 2 F py 5.130 -3 3 -1 6 + 4154 320 1 Al 7 3 1 0 2 F pz 5.130 -3 3 -1 7 + 4155 320 1 Al 8 3 1 1 2 F px 5.130 -3 3 -1 8 + 4156 320 1 Al 9 3 2 -2 1 F dxy 5.259 -3 3 -1 9 + 4157 320 1 Al 10 3 2 -1 1 F dyz 5.259 -3 3 -1 10 + 4158 320 1 Al 11 3 2 0 1 F dz2 5.259 -3 3 -1 11 + 4159 320 1 Al 12 3 2 1 1 F dxz 5.259 -3 3 -1 12 + 4160 320 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 3 -1 13 + 4161 321 1 Al 1 3 0 0 1 F s 5.960 -2 3 -1 1 + 4162 321 1 Al 2 3 0 0 2 F s 4.527 -2 3 -1 2 + 4163 321 1 Al 3 3 1 -1 1 F py 6.924 -2 3 -1 3 + 4164 321 1 Al 4 3 1 0 1 F pz 6.924 -2 3 -1 4 + 4165 321 1 Al 5 3 1 1 1 F px 6.924 -2 3 -1 5 + 4166 321 1 Al 6 3 1 -1 2 F py 5.130 -2 3 -1 6 + 4167 321 1 Al 7 3 1 0 2 F pz 5.130 -2 3 -1 7 + 4168 321 1 Al 8 3 1 1 2 F px 5.130 -2 3 -1 8 + 4169 321 1 Al 9 3 2 -2 1 F dxy 5.259 -2 3 -1 9 + 4170 321 1 Al 10 3 2 -1 1 F dyz 5.259 -2 3 -1 10 + 4171 321 1 Al 11 3 2 0 1 F dz2 5.259 -2 3 -1 11 + 4172 321 1 Al 12 3 2 1 1 F dxz 5.259 -2 3 -1 12 + 4173 321 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 3 -1 13 + 4174 322 1 Al 1 3 0 0 1 F s 5.960 -1 3 -1 1 + 4175 322 1 Al 2 3 0 0 2 F s 4.527 -1 3 -1 2 + 4176 322 1 Al 3 3 1 -1 1 F py 6.924 -1 3 -1 3 + 4177 322 1 Al 4 3 1 0 1 F pz 6.924 -1 3 -1 4 + 4178 322 1 Al 5 3 1 1 1 F px 6.924 -1 3 -1 5 + 4179 322 1 Al 6 3 1 -1 2 F py 5.130 -1 3 -1 6 + 4180 322 1 Al 7 3 1 0 2 F pz 5.130 -1 3 -1 7 + 4181 322 1 Al 8 3 1 1 2 F px 5.130 -1 3 -1 8 + 4182 322 1 Al 9 3 2 -2 1 F dxy 5.259 -1 3 -1 9 + 4183 322 1 Al 10 3 2 -1 1 F dyz 5.259 -1 3 -1 10 + 4184 322 1 Al 11 3 2 0 1 F dz2 5.259 -1 3 -1 11 + 4185 322 1 Al 12 3 2 1 1 F dxz 5.259 -1 3 -1 12 + 4186 322 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 3 -1 13 + 4187 323 1 Al 1 3 0 0 1 F s 5.960 0 -3 -1 1 + 4188 323 1 Al 2 3 0 0 2 F s 4.527 0 -3 -1 2 + 4189 323 1 Al 3 3 1 -1 1 F py 6.924 0 -3 -1 3 + 4190 323 1 Al 4 3 1 0 1 F pz 6.924 0 -3 -1 4 + 4191 323 1 Al 5 3 1 1 1 F px 6.924 0 -3 -1 5 + 4192 323 1 Al 6 3 1 -1 2 F py 5.130 0 -3 -1 6 + 4193 323 1 Al 7 3 1 0 2 F pz 5.130 0 -3 -1 7 + 4194 323 1 Al 8 3 1 1 2 F px 5.130 0 -3 -1 8 + 4195 323 1 Al 9 3 2 -2 1 F dxy 5.259 0 -3 -1 9 + 4196 323 1 Al 10 3 2 -1 1 F dyz 5.259 0 -3 -1 10 + 4197 323 1 Al 11 3 2 0 1 F dz2 5.259 0 -3 -1 11 + 4198 323 1 Al 12 3 2 1 1 F dxz 5.259 0 -3 -1 12 + 4199 323 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -3 -1 13 + 4200 324 1 Al 1 3 0 0 1 F s 5.960 1 -3 -1 1 + 4201 324 1 Al 2 3 0 0 2 F s 4.527 1 -3 -1 2 + 4202 324 1 Al 3 3 1 -1 1 F py 6.924 1 -3 -1 3 + 4203 324 1 Al 4 3 1 0 1 F pz 6.924 1 -3 -1 4 + 4204 324 1 Al 5 3 1 1 1 F px 6.924 1 -3 -1 5 + 4205 324 1 Al 6 3 1 -1 2 F py 5.130 1 -3 -1 6 + 4206 324 1 Al 7 3 1 0 2 F pz 5.130 1 -3 -1 7 + 4207 324 1 Al 8 3 1 1 2 F px 5.130 1 -3 -1 8 + 4208 324 1 Al 9 3 2 -2 1 F dxy 5.259 1 -3 -1 9 + 4209 324 1 Al 10 3 2 -1 1 F dyz 5.259 1 -3 -1 10 + 4210 324 1 Al 11 3 2 0 1 F dz2 5.259 1 -3 -1 11 + 4211 324 1 Al 12 3 2 1 1 F dxz 5.259 1 -3 -1 12 + 4212 324 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -3 -1 13 + 4213 325 1 Al 1 3 0 0 1 F s 5.960 2 -3 -1 1 + 4214 325 1 Al 2 3 0 0 2 F s 4.527 2 -3 -1 2 + 4215 325 1 Al 3 3 1 -1 1 F py 6.924 2 -3 -1 3 + 4216 325 1 Al 4 3 1 0 1 F pz 6.924 2 -3 -1 4 + 4217 325 1 Al 5 3 1 1 1 F px 6.924 2 -3 -1 5 + 4218 325 1 Al 6 3 1 -1 2 F py 5.130 2 -3 -1 6 + 4219 325 1 Al 7 3 1 0 2 F pz 5.130 2 -3 -1 7 + 4220 325 1 Al 8 3 1 1 2 F px 5.130 2 -3 -1 8 + 4221 325 1 Al 9 3 2 -2 1 F dxy 5.259 2 -3 -1 9 + 4222 325 1 Al 10 3 2 -1 1 F dyz 5.259 2 -3 -1 10 + 4223 325 1 Al 11 3 2 0 1 F dz2 5.259 2 -3 -1 11 + 4224 325 1 Al 12 3 2 1 1 F dxz 5.259 2 -3 -1 12 + 4225 325 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -3 -1 13 + 4226 326 1 Al 1 3 0 0 1 F s 5.960 3 -3 -1 1 + 4227 326 1 Al 2 3 0 0 2 F s 4.527 3 -3 -1 2 + 4228 326 1 Al 3 3 1 -1 1 F py 6.924 3 -3 -1 3 + 4229 326 1 Al 4 3 1 0 1 F pz 6.924 3 -3 -1 4 + 4230 326 1 Al 5 3 1 1 1 F px 6.924 3 -3 -1 5 + 4231 326 1 Al 6 3 1 -1 2 F py 5.130 3 -3 -1 6 + 4232 326 1 Al 7 3 1 0 2 F pz 5.130 3 -3 -1 7 + 4233 326 1 Al 8 3 1 1 2 F px 5.130 3 -3 -1 8 + 4234 326 1 Al 9 3 2 -2 1 F dxy 5.259 3 -3 -1 9 + 4235 326 1 Al 10 3 2 -1 1 F dyz 5.259 3 -3 -1 10 + 4236 326 1 Al 11 3 2 0 1 F dz2 5.259 3 -3 -1 11 + 4237 326 1 Al 12 3 2 1 1 F dxz 5.259 3 -3 -1 12 + 4238 326 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -3 -1 13 + 4239 327 1 Al 1 3 0 0 1 F s 5.960 -3 -3 -1 1 + 4240 327 1 Al 2 3 0 0 2 F s 4.527 -3 -3 -1 2 + 4241 327 1 Al 3 3 1 -1 1 F py 6.924 -3 -3 -1 3 + 4242 327 1 Al 4 3 1 0 1 F pz 6.924 -3 -3 -1 4 + 4243 327 1 Al 5 3 1 1 1 F px 6.924 -3 -3 -1 5 + 4244 327 1 Al 6 3 1 -1 2 F py 5.130 -3 -3 -1 6 + 4245 327 1 Al 7 3 1 0 2 F pz 5.130 -3 -3 -1 7 + 4246 327 1 Al 8 3 1 1 2 F px 5.130 -3 -3 -1 8 + 4247 327 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -3 -1 9 + 4248 327 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -3 -1 10 + 4249 327 1 Al 11 3 2 0 1 F dz2 5.259 -3 -3 -1 11 + 4250 327 1 Al 12 3 2 1 1 F dxz 5.259 -3 -3 -1 12 + 4251 327 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -3 -1 13 + 4252 328 1 Al 1 3 0 0 1 F s 5.960 -2 -3 -1 1 + 4253 328 1 Al 2 3 0 0 2 F s 4.527 -2 -3 -1 2 + 4254 328 1 Al 3 3 1 -1 1 F py 6.924 -2 -3 -1 3 + 4255 328 1 Al 4 3 1 0 1 F pz 6.924 -2 -3 -1 4 + 4256 328 1 Al 5 3 1 1 1 F px 6.924 -2 -3 -1 5 + 4257 328 1 Al 6 3 1 -1 2 F py 5.130 -2 -3 -1 6 + 4258 328 1 Al 7 3 1 0 2 F pz 5.130 -2 -3 -1 7 + 4259 328 1 Al 8 3 1 1 2 F px 5.130 -2 -3 -1 8 + 4260 328 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -3 -1 9 + 4261 328 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -3 -1 10 + 4262 328 1 Al 11 3 2 0 1 F dz2 5.259 -2 -3 -1 11 + 4263 328 1 Al 12 3 2 1 1 F dxz 5.259 -2 -3 -1 12 + 4264 328 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -3 -1 13 + 4265 329 1 Al 1 3 0 0 1 F s 5.960 -1 -3 -1 1 + 4266 329 1 Al 2 3 0 0 2 F s 4.527 -1 -3 -1 2 + 4267 329 1 Al 3 3 1 -1 1 F py 6.924 -1 -3 -1 3 + 4268 329 1 Al 4 3 1 0 1 F pz 6.924 -1 -3 -1 4 + 4269 329 1 Al 5 3 1 1 1 F px 6.924 -1 -3 -1 5 + 4270 329 1 Al 6 3 1 -1 2 F py 5.130 -1 -3 -1 6 + 4271 329 1 Al 7 3 1 0 2 F pz 5.130 -1 -3 -1 7 + 4272 329 1 Al 8 3 1 1 2 F px 5.130 -1 -3 -1 8 + 4273 329 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -3 -1 9 + 4274 329 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -3 -1 10 + 4275 329 1 Al 11 3 2 0 1 F dz2 5.259 -1 -3 -1 11 + 4276 329 1 Al 12 3 2 1 1 F dxz 5.259 -1 -3 -1 12 + 4277 329 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -3 -1 13 + 4278 330 1 Al 1 3 0 0 1 F s 5.960 0 -2 -1 1 + 4279 330 1 Al 2 3 0 0 2 F s 4.527 0 -2 -1 2 + 4280 330 1 Al 3 3 1 -1 1 F py 6.924 0 -2 -1 3 + 4281 330 1 Al 4 3 1 0 1 F pz 6.924 0 -2 -1 4 + 4282 330 1 Al 5 3 1 1 1 F px 6.924 0 -2 -1 5 + 4283 330 1 Al 6 3 1 -1 2 F py 5.130 0 -2 -1 6 + 4284 330 1 Al 7 3 1 0 2 F pz 5.130 0 -2 -1 7 + 4285 330 1 Al 8 3 1 1 2 F px 5.130 0 -2 -1 8 + 4286 330 1 Al 9 3 2 -2 1 F dxy 5.259 0 -2 -1 9 + 4287 330 1 Al 10 3 2 -1 1 F dyz 5.259 0 -2 -1 10 + 4288 330 1 Al 11 3 2 0 1 F dz2 5.259 0 -2 -1 11 + 4289 330 1 Al 12 3 2 1 1 F dxz 5.259 0 -2 -1 12 + 4290 330 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -2 -1 13 + 4291 331 1 Al 1 3 0 0 1 F s 5.960 1 -2 -1 1 + 4292 331 1 Al 2 3 0 0 2 F s 4.527 1 -2 -1 2 + 4293 331 1 Al 3 3 1 -1 1 F py 6.924 1 -2 -1 3 + 4294 331 1 Al 4 3 1 0 1 F pz 6.924 1 -2 -1 4 + 4295 331 1 Al 5 3 1 1 1 F px 6.924 1 -2 -1 5 + 4296 331 1 Al 6 3 1 -1 2 F py 5.130 1 -2 -1 6 + 4297 331 1 Al 7 3 1 0 2 F pz 5.130 1 -2 -1 7 + 4298 331 1 Al 8 3 1 1 2 F px 5.130 1 -2 -1 8 + 4299 331 1 Al 9 3 2 -2 1 F dxy 5.259 1 -2 -1 9 + 4300 331 1 Al 10 3 2 -1 1 F dyz 5.259 1 -2 -1 10 + 4301 331 1 Al 11 3 2 0 1 F dz2 5.259 1 -2 -1 11 + 4302 331 1 Al 12 3 2 1 1 F dxz 5.259 1 -2 -1 12 + 4303 331 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -2 -1 13 + 4304 332 1 Al 1 3 0 0 1 F s 5.960 2 -2 -1 1 + 4305 332 1 Al 2 3 0 0 2 F s 4.527 2 -2 -1 2 + 4306 332 1 Al 3 3 1 -1 1 F py 6.924 2 -2 -1 3 + 4307 332 1 Al 4 3 1 0 1 F pz 6.924 2 -2 -1 4 + 4308 332 1 Al 5 3 1 1 1 F px 6.924 2 -2 -1 5 + 4309 332 1 Al 6 3 1 -1 2 F py 5.130 2 -2 -1 6 + 4310 332 1 Al 7 3 1 0 2 F pz 5.130 2 -2 -1 7 + 4311 332 1 Al 8 3 1 1 2 F px 5.130 2 -2 -1 8 + 4312 332 1 Al 9 3 2 -2 1 F dxy 5.259 2 -2 -1 9 + 4313 332 1 Al 10 3 2 -1 1 F dyz 5.259 2 -2 -1 10 + 4314 332 1 Al 11 3 2 0 1 F dz2 5.259 2 -2 -1 11 + 4315 332 1 Al 12 3 2 1 1 F dxz 5.259 2 -2 -1 12 + 4316 332 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -2 -1 13 + 4317 333 1 Al 1 3 0 0 1 F s 5.960 3 -2 -1 1 + 4318 333 1 Al 2 3 0 0 2 F s 4.527 3 -2 -1 2 + 4319 333 1 Al 3 3 1 -1 1 F py 6.924 3 -2 -1 3 + 4320 333 1 Al 4 3 1 0 1 F pz 6.924 3 -2 -1 4 + 4321 333 1 Al 5 3 1 1 1 F px 6.924 3 -2 -1 5 + 4322 333 1 Al 6 3 1 -1 2 F py 5.130 3 -2 -1 6 + 4323 333 1 Al 7 3 1 0 2 F pz 5.130 3 -2 -1 7 + 4324 333 1 Al 8 3 1 1 2 F px 5.130 3 -2 -1 8 + 4325 333 1 Al 9 3 2 -2 1 F dxy 5.259 3 -2 -1 9 + 4326 333 1 Al 10 3 2 -1 1 F dyz 5.259 3 -2 -1 10 + 4327 333 1 Al 11 3 2 0 1 F dz2 5.259 3 -2 -1 11 + 4328 333 1 Al 12 3 2 1 1 F dxz 5.259 3 -2 -1 12 + 4329 333 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -2 -1 13 + 4330 334 1 Al 1 3 0 0 1 F s 5.960 -3 -2 -1 1 + 4331 334 1 Al 2 3 0 0 2 F s 4.527 -3 -2 -1 2 + 4332 334 1 Al 3 3 1 -1 1 F py 6.924 -3 -2 -1 3 + 4333 334 1 Al 4 3 1 0 1 F pz 6.924 -3 -2 -1 4 + 4334 334 1 Al 5 3 1 1 1 F px 6.924 -3 -2 -1 5 + 4335 334 1 Al 6 3 1 -1 2 F py 5.130 -3 -2 -1 6 + 4336 334 1 Al 7 3 1 0 2 F pz 5.130 -3 -2 -1 7 + 4337 334 1 Al 8 3 1 1 2 F px 5.130 -3 -2 -1 8 + 4338 334 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -2 -1 9 + 4339 334 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -2 -1 10 + 4340 334 1 Al 11 3 2 0 1 F dz2 5.259 -3 -2 -1 11 + 4341 334 1 Al 12 3 2 1 1 F dxz 5.259 -3 -2 -1 12 + 4342 334 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -2 -1 13 + 4343 335 1 Al 1 3 0 0 1 F s 5.960 -2 -2 -1 1 + 4344 335 1 Al 2 3 0 0 2 F s 4.527 -2 -2 -1 2 + 4345 335 1 Al 3 3 1 -1 1 F py 6.924 -2 -2 -1 3 + 4346 335 1 Al 4 3 1 0 1 F pz 6.924 -2 -2 -1 4 + 4347 335 1 Al 5 3 1 1 1 F px 6.924 -2 -2 -1 5 + 4348 335 1 Al 6 3 1 -1 2 F py 5.130 -2 -2 -1 6 + 4349 335 1 Al 7 3 1 0 2 F pz 5.130 -2 -2 -1 7 + 4350 335 1 Al 8 3 1 1 2 F px 5.130 -2 -2 -1 8 + 4351 335 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -2 -1 9 + 4352 335 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -2 -1 10 + 4353 335 1 Al 11 3 2 0 1 F dz2 5.259 -2 -2 -1 11 + 4354 335 1 Al 12 3 2 1 1 F dxz 5.259 -2 -2 -1 12 + 4355 335 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -2 -1 13 + 4356 336 1 Al 1 3 0 0 1 F s 5.960 -1 -2 -1 1 + 4357 336 1 Al 2 3 0 0 2 F s 4.527 -1 -2 -1 2 + 4358 336 1 Al 3 3 1 -1 1 F py 6.924 -1 -2 -1 3 + 4359 336 1 Al 4 3 1 0 1 F pz 6.924 -1 -2 -1 4 + 4360 336 1 Al 5 3 1 1 1 F px 6.924 -1 -2 -1 5 + 4361 336 1 Al 6 3 1 -1 2 F py 5.130 -1 -2 -1 6 + 4362 336 1 Al 7 3 1 0 2 F pz 5.130 -1 -2 -1 7 + 4363 336 1 Al 8 3 1 1 2 F px 5.130 -1 -2 -1 8 + 4364 336 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -2 -1 9 + 4365 336 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -2 -1 10 + 4366 336 1 Al 11 3 2 0 1 F dz2 5.259 -1 -2 -1 11 + 4367 336 1 Al 12 3 2 1 1 F dxz 5.259 -1 -2 -1 12 + 4368 336 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -2 -1 13 + 4369 337 1 Al 1 3 0 0 1 F s 5.960 0 -1 -1 1 + 4370 337 1 Al 2 3 0 0 2 F s 4.527 0 -1 -1 2 + 4371 337 1 Al 3 3 1 -1 1 F py 6.924 0 -1 -1 3 + 4372 337 1 Al 4 3 1 0 1 F pz 6.924 0 -1 -1 4 + 4373 337 1 Al 5 3 1 1 1 F px 6.924 0 -1 -1 5 + 4374 337 1 Al 6 3 1 -1 2 F py 5.130 0 -1 -1 6 + 4375 337 1 Al 7 3 1 0 2 F pz 5.130 0 -1 -1 7 + 4376 337 1 Al 8 3 1 1 2 F px 5.130 0 -1 -1 8 + 4377 337 1 Al 9 3 2 -2 1 F dxy 5.259 0 -1 -1 9 + 4378 337 1 Al 10 3 2 -1 1 F dyz 5.259 0 -1 -1 10 + 4379 337 1 Al 11 3 2 0 1 F dz2 5.259 0 -1 -1 11 + 4380 337 1 Al 12 3 2 1 1 F dxz 5.259 0 -1 -1 12 + 4381 337 1 Al 13 3 2 2 1 F dx2-y2 5.259 0 -1 -1 13 + 4382 338 1 Al 1 3 0 0 1 F s 5.960 1 -1 -1 1 + 4383 338 1 Al 2 3 0 0 2 F s 4.527 1 -1 -1 2 + 4384 338 1 Al 3 3 1 -1 1 F py 6.924 1 -1 -1 3 + 4385 338 1 Al 4 3 1 0 1 F pz 6.924 1 -1 -1 4 + 4386 338 1 Al 5 3 1 1 1 F px 6.924 1 -1 -1 5 + 4387 338 1 Al 6 3 1 -1 2 F py 5.130 1 -1 -1 6 + 4388 338 1 Al 7 3 1 0 2 F pz 5.130 1 -1 -1 7 + 4389 338 1 Al 8 3 1 1 2 F px 5.130 1 -1 -1 8 + 4390 338 1 Al 9 3 2 -2 1 F dxy 5.259 1 -1 -1 9 + 4391 338 1 Al 10 3 2 -1 1 F dyz 5.259 1 -1 -1 10 + 4392 338 1 Al 11 3 2 0 1 F dz2 5.259 1 -1 -1 11 + 4393 338 1 Al 12 3 2 1 1 F dxz 5.259 1 -1 -1 12 + 4394 338 1 Al 13 3 2 2 1 F dx2-y2 5.259 1 -1 -1 13 + 4395 339 1 Al 1 3 0 0 1 F s 5.960 2 -1 -1 1 + 4396 339 1 Al 2 3 0 0 2 F s 4.527 2 -1 -1 2 + 4397 339 1 Al 3 3 1 -1 1 F py 6.924 2 -1 -1 3 + 4398 339 1 Al 4 3 1 0 1 F pz 6.924 2 -1 -1 4 + 4399 339 1 Al 5 3 1 1 1 F px 6.924 2 -1 -1 5 + 4400 339 1 Al 6 3 1 -1 2 F py 5.130 2 -1 -1 6 + 4401 339 1 Al 7 3 1 0 2 F pz 5.130 2 -1 -1 7 + 4402 339 1 Al 8 3 1 1 2 F px 5.130 2 -1 -1 8 + 4403 339 1 Al 9 3 2 -2 1 F dxy 5.259 2 -1 -1 9 + 4404 339 1 Al 10 3 2 -1 1 F dyz 5.259 2 -1 -1 10 + 4405 339 1 Al 11 3 2 0 1 F dz2 5.259 2 -1 -1 11 + 4406 339 1 Al 12 3 2 1 1 F dxz 5.259 2 -1 -1 12 + 4407 339 1 Al 13 3 2 2 1 F dx2-y2 5.259 2 -1 -1 13 + 4408 340 1 Al 1 3 0 0 1 F s 5.960 3 -1 -1 1 + 4409 340 1 Al 2 3 0 0 2 F s 4.527 3 -1 -1 2 + 4410 340 1 Al 3 3 1 -1 1 F py 6.924 3 -1 -1 3 + 4411 340 1 Al 4 3 1 0 1 F pz 6.924 3 -1 -1 4 + 4412 340 1 Al 5 3 1 1 1 F px 6.924 3 -1 -1 5 + 4413 340 1 Al 6 3 1 -1 2 F py 5.130 3 -1 -1 6 + 4414 340 1 Al 7 3 1 0 2 F pz 5.130 3 -1 -1 7 + 4415 340 1 Al 8 3 1 1 2 F px 5.130 3 -1 -1 8 + 4416 340 1 Al 9 3 2 -2 1 F dxy 5.259 3 -1 -1 9 + 4417 340 1 Al 10 3 2 -1 1 F dyz 5.259 3 -1 -1 10 + 4418 340 1 Al 11 3 2 0 1 F dz2 5.259 3 -1 -1 11 + 4419 340 1 Al 12 3 2 1 1 F dxz 5.259 3 -1 -1 12 + 4420 340 1 Al 13 3 2 2 1 F dx2-y2 5.259 3 -1 -1 13 + 4421 341 1 Al 1 3 0 0 1 F s 5.960 -3 -1 -1 1 + 4422 341 1 Al 2 3 0 0 2 F s 4.527 -3 -1 -1 2 + 4423 341 1 Al 3 3 1 -1 1 F py 6.924 -3 -1 -1 3 + 4424 341 1 Al 4 3 1 0 1 F pz 6.924 -3 -1 -1 4 + 4425 341 1 Al 5 3 1 1 1 F px 6.924 -3 -1 -1 5 + 4426 341 1 Al 6 3 1 -1 2 F py 5.130 -3 -1 -1 6 + 4427 341 1 Al 7 3 1 0 2 F pz 5.130 -3 -1 -1 7 + 4428 341 1 Al 8 3 1 1 2 F px 5.130 -3 -1 -1 8 + 4429 341 1 Al 9 3 2 -2 1 F dxy 5.259 -3 -1 -1 9 + 4430 341 1 Al 10 3 2 -1 1 F dyz 5.259 -3 -1 -1 10 + 4431 341 1 Al 11 3 2 0 1 F dz2 5.259 -3 -1 -1 11 + 4432 341 1 Al 12 3 2 1 1 F dxz 5.259 -3 -1 -1 12 + 4433 341 1 Al 13 3 2 2 1 F dx2-y2 5.259 -3 -1 -1 13 + 4434 342 1 Al 1 3 0 0 1 F s 5.960 -2 -1 -1 1 + 4435 342 1 Al 2 3 0 0 2 F s 4.527 -2 -1 -1 2 + 4436 342 1 Al 3 3 1 -1 1 F py 6.924 -2 -1 -1 3 + 4437 342 1 Al 4 3 1 0 1 F pz 6.924 -2 -1 -1 4 + 4438 342 1 Al 5 3 1 1 1 F px 6.924 -2 -1 -1 5 + 4439 342 1 Al 6 3 1 -1 2 F py 5.130 -2 -1 -1 6 + 4440 342 1 Al 7 3 1 0 2 F pz 5.130 -2 -1 -1 7 + 4441 342 1 Al 8 3 1 1 2 F px 5.130 -2 -1 -1 8 + 4442 342 1 Al 9 3 2 -2 1 F dxy 5.259 -2 -1 -1 9 + 4443 342 1 Al 10 3 2 -1 1 F dyz 5.259 -2 -1 -1 10 + 4444 342 1 Al 11 3 2 0 1 F dz2 5.259 -2 -1 -1 11 + 4445 342 1 Al 12 3 2 1 1 F dxz 5.259 -2 -1 -1 12 + 4446 342 1 Al 13 3 2 2 1 F dx2-y2 5.259 -2 -1 -1 13 + 4447 343 1 Al 1 3 0 0 1 F s 5.960 -1 -1 -1 1 + 4448 343 1 Al 2 3 0 0 2 F s 4.527 -1 -1 -1 2 + 4449 343 1 Al 3 3 1 -1 1 F py 6.924 -1 -1 -1 3 + 4450 343 1 Al 4 3 1 0 1 F pz 6.924 -1 -1 -1 4 + 4451 343 1 Al 5 3 1 1 1 F px 6.924 -1 -1 -1 5 + 4452 343 1 Al 6 3 1 -1 2 F py 5.130 -1 -1 -1 6 + 4453 343 1 Al 7 3 1 0 2 F pz 5.130 -1 -1 -1 7 + 4454 343 1 Al 8 3 1 1 2 F px 5.130 -1 -1 -1 8 + 4455 343 1 Al 9 3 2 -2 1 F dxy 5.259 -1 -1 -1 9 + 4456 343 1 Al 10 3 2 -1 1 F dyz 5.259 -1 -1 -1 10 + 4457 343 1 Al 11 3 2 0 1 F dz2 5.259 -1 -1 -1 11 + 4458 343 1 Al 12 3 2 1 1 F dxz 5.259 -1 -1 -1 12 + 4459 343 1 Al 13 3 2 2 1 F dx2-y2 5.259 -1 -1 -1 13 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/parser/parser-siesta/Al_uc/Al.RHO b/parser/parser-siesta/Al_uc/Al.RHO new file mode 100644 index 0000000000000000000000000000000000000000..351f908c43d118ff7adf9ff12beec9bd44ed6ca9 Binary files /dev/null and b/parser/parser-siesta/Al_uc/Al.RHO differ diff --git a/parser/parser-siesta/Al_uc/Al.STRUCT_OUT b/parser/parser-siesta/Al_uc/Al.STRUCT_OUT new file mode 100644 index 0000000000000000000000000000000000000000..d0ddb96c050262eea5a766eaf7ea6230e1459687 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.STRUCT_OUT @@ -0,0 +1,5 @@ + 2.039100000 0.000000000 2.039100000 + 2.039100000 2.039100000 0.000000000 + 0.000000000 2.039100000 2.039100000 + 1 + 1 13 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/Al_uc/Al.VH b/parser/parser-siesta/Al_uc/Al.VH new file mode 100644 index 0000000000000000000000000000000000000000..27508bbef6cc5d4ce2c3904954d7a08f0d85385f Binary files /dev/null and b/parser/parser-siesta/Al_uc/Al.VH differ diff --git a/parser/parser-siesta/Al_uc/Al.XV b/parser/parser-siesta/Al_uc/Al.XV new file mode 100644 index 0000000000000000000000000000000000000000..9d7723708220409aa0c7136fa7d820ef3198ba13 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.XV @@ -0,0 +1,5 @@ + 3.853342076 0.000000000 3.853342076 0.000000000 0.000000000 0.000000000 + 3.853342076 3.853342076 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 3.853342076 3.853342076 0.000000000 0.000000000 0.000000000 + 1 + 1 13 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/Al_uc/Al.alloc b/parser/parser-siesta/Al_uc/Al.alloc new file mode 100644 index 0000000000000000000000000000000000000000..540a70de29f3a3f5465818e1ef506c8bcdd3d145 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.alloc @@ -0,0 +1,29 @@ + + +Allocation summary at 2016/07/07 08:35:04.401 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 0 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2016/07/07 08:35:04.402 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 1 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: diff --git a/parser/parser-siesta/Al_uc/Al.ion b/parser/parser-siesta/Al_uc/Al.ion new file mode 100644 index 0000000000000000000000000000000000000000..b6426955a28303817c8e95874330230d8cda398c --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.ion @@ -0,0 +1,5582 @@ +<preamble> + +<basis_specs> +=============================================================================== +Al Z= 13 Mass= 26.980 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.9597 4.5268 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.9242 5.1295 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.2594 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.57556 +L=1 Nkbl=1 erefs:-0.20505 +L=2 Nkbl=1 erefs: 0.23162E-02 +L=3 Nkbl=1 erefs: 0.34075E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Al ca rel nc + ATM3 21-NOV-15 Troullier-Martins + 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/ +</pseudopotential_header> +</preamble> +Al # Symbol +Al # Label + 13 # Atomic number + 3.00000000000 # Valence charge + 26.9800000000 # Mass + 6.52851300467 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 3 4 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.119432687179E-01 5.95969109024 # npts, delta, cutoff + 0.00000000000 0.244501037248 + 0.119432687179E-01 0.244513135311 + 0.238865374358E-01 0.244550300236 + 0.358298061537E-01 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+<valence> 3.00000000000 </valence> +<mass> 26.9800000000 </mass> +<self_energy> 6.52851300467 </self_energy> +<lmax_basis> 2 </lmax_basis> +<norbs_nl> 5 </norbs_nl> +<lmax_projs> 3 </lmax_projs> +<nprojs_nl> 4 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +Al Z= 13 Mass= 26.980 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.9597 4.5268 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.9242 5.1295 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.2594 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.57556 +L=1 Nkbl=1 erefs:-0.20505 +L=2 Nkbl=1 erefs: 0.23162E-02 +L=3 Nkbl=1 erefs: 0.34075E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Al ca rel nc + ATM3 21-NOV-15 Troullier-Martins + 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 3" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.119432687179E-01 </delta> +<cutoff> 5.95969109024 </cutoff> +<data> + 0.00000000000 0.244501037248 + 0.119432687179E-01 0.244513135311 + 0.238865374358E-01 0.244550300236 + 0.358298061537E-01 0.244612249330 + 0.477730748717E-01 0.244698993814 + 0.597163435896E-01 0.244810549346 + 0.716596123075E-01 0.244946935930 + 0.836028810254E-01 0.245108177832 + 0.955461497433E-01 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+#SBATCH --ntasks=2 +#SBATCH -p debug +#SBATCH --output=out.log +#SBATCH --error=err.out.log +#SBATCH --exclusive + +#load the environment + +ulimit -s unlimited +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export I_MPI_FABRICS=shm:dapl +module load intel/2016a + +srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < input.fdf > out \ No newline at end of file diff --git a/parser/parser-siesta/Al_uc/Al.times b/parser/parser-siesta/Al_uc/Al.times new file mode 100644 index 0000000000000000000000000000000000000000..bb508a143732b97f3d34ff9e6a26a191f8acc2b8 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.times @@ -0,0 +1,68 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 4.840 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 4.839 1.0000 0.995 +Setup 1 0.000 0.0000 0.421 0.0870 0.982 +IterGeom 1 0.000 0.0000 4.079 0.8430 0.994 +state_init 1 0.000 0.0000 0.190 0.0393 0.882 +hsparse 1 0.000 0.0000 0.006 0.0012 0.875 +overlap 1 0.000 0.0000 0.123 0.0254 0.780 +Setup_H0 1 0.000 0.0000 1.777 0.3671 1.000 +naefs 2 0.000 0.0000 0.002 0.0004 0.500 +kinefsm 2 0.000 0.0000 0.117 0.0242 0.774 +nlefsm 2 0.000 0.0000 1.018 0.2103 0.920 +DHSCF_Init 1 0.000 0.0000 0.928 0.1917 0.977 +DHSCF1 1 0.000 0.0000 0.110 0.0227 0.991 +INITMESH 3 0.000 0.0000 0.049 0.0101 0.500 +DHSCF2 1 0.000 0.0000 0.818 0.1690 0.973 +REMESH 1 0.000 0.0000 0.213 0.0440 0.897 +SPLOAD 2 0.000 0.0000 0.049 0.0101 0.500 +PHION 1 0.000 0.0000 0.487 0.1006 0.979 +COMM_BSC 8 0.000 0.0000 0.007 0.0014 0.549 +POISON 4 0.000 0.0000 0.012 0.0025 0.917 +fft 8 0.000 0.0000 0.012 0.0025 0.875 +IterSCF 1 0.000 0.0000 0.827 0.1709 1.000 +setup_H 1 0.000 0.0000 0.389 0.0804 0.999 +DHSCF 3 0.000 0.0000 1.609 0.3324 0.963 +DHSCF3 3 0.000 0.0000 1.109 0.2291 0.970 +rhoofd 3 0.000 0.0000 0.705 0.1457 0.905 +cellXC 3 0.000 0.0000 0.017 0.0035 0.912 +vmat 2 0.000 0.0000 0.328 0.0678 0.997 +compute_dm 1 0.000 0.0000 0.438 0.0905 0.995 +diagon 1 0.000 0.0000 0.293 0.0605 0.992 +c-eigval 132 0.000 0.0000 0.131 0.0271 0.996 +cdiag 264 0.000 0.0000 0.265 0.0548 0.985 +cdiag1 264 0.000 0.0000 0.005 0.0010 0.526 +cdiag2 264 0.000 0.0000 0.010 0.0021 0.708 +cdiag3 264 0.000 0.0000 0.188 0.0388 0.787 +cdiag4 264 0.000 0.0000 0.009 0.0019 0.765 +c-eigvec 132 0.000 0.0000 0.147 0.0304 0.959 +c-buildD 132 0.000 0.0000 0.014 0.0029 0.536 +WriteDM 1 0.000 0.0000 0.008 0.0017 0.687 +PostSCF 1 0.000 0.0000 1.278 0.2640 1.000 +DHSCF4 1 0.000 0.0000 0.500 0.1033 0.947 +dfscf 1 0.000 0.0000 0.446 0.0921 0.942 +overfsm 1 0.000 0.0000 0.006 0.0012 0.833 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/Al_uc/Al.xml b/parser/parser-siesta/Al_uc/Al.xml new file mode 100644 index 0000000000000000000000000000000000000000..96611f8e86759b8d0a34a175a434444d6cde3cb0 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.xml @@ -0,0 +1,1047 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="Al.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="823e3c80-442e-11e6-65a0-c572f7ef31fa"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="mpiifort"/> + <metadata name="siesta:Flags" content="mpiifort -O2"/> + <metadata name="siesta:StartTime" content="2016-07-07T08-34-59"/> + <metadata name="siesta:Mode" content="Parallel"/> + <metadata name="siesta:Nodes" content=" 2"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="Al" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.853342076470e0 0.000000000000e0 3.853342076470e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.853342076470e0 3.853342076470e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 3.853342076470e0 3.853342076470e0</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">bulk</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">Al</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">Al</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">3.000000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">500</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">5</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-2</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900069268915e-3</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">Single-Point</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">132</scalar> + </property> + <kpoint coords="-5.435269075078e-1 0.000000000000e0 0.000000000000e0" weight="9.259259259259e-3"/> + <kpoint coords="-4.076451806308e-1 -1.358817268769e-1 1.358817268769e-1" 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<property dictRef="siesta:pressMol" title="Pressure of Molecule"> + <scalar dataType="fpx:real" units="siestaUnits:kbar">-5.265893992705e1</scalar> + </property> + </propertyList> + </module> + <metadata name="siesta:EndTime" content="2016-07-07T08-35-04"/> + <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/> +</cml> diff --git a/parser/parser-siesta/Al_uc/Al.xyz b/parser/parser-siesta/Al_uc/Al.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7faa519bdb4a807c624be7a108aa10de63a021c8 --- /dev/null +++ b/parser/parser-siesta/Al_uc/Al.xyz @@ -0,0 +1,3 @@ + 1 + +Al 0.000000 0.000000 0.000000 diff --git a/parser/parser-siesta/Al_uc/BASIS_ENTHALPY b/parser/parser-siesta/Al_uc/BASIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..de3acf7355700052dcaafdf259bf99ae1a0ed5da --- /dev/null +++ b/parser/parser-siesta/Al_uc/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -56.3586520778081 + The above number is the electronic (free)energy: -57.0690657464336 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 3840.55086669502 diff --git a/parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..67fe82e6c807f541e793b4904008fbdf7fb1fbef --- /dev/null +++ b/parser/parser-siesta/Al_uc/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,5 @@ + -56.3586520778081 + The above number is the electronic (free) harris energy: + -57.0690657464336 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 3840.55086669502 diff --git a/parser/parser-siesta/Al_uc/CLOCK b/parser/parser-siesta/Al_uc/CLOCK new file mode 100644 index 0000000000000000000000000000000000000000..29759f78bbbb56fa1f3675a191098b728f68f6b5 --- /dev/null +++ b/parser/parser-siesta/Al_uc/CLOCK @@ -0,0 +1,4 @@ +Start of run 0.000 +-------------- end of scf step 3.228 +--- end of geometry step 4.518 +End of run 4.861 diff --git a/parser/parser-siesta/Al_uc/FORCE_STRESS b/parser/parser-siesta/Al_uc/FORCE_STRESS new file mode 100644 index 0000000000000000000000000000000000000000..373b0c7275066ee06ff3cdab74a5b59ad94232f0 --- /dev/null +++ b/parser/parser-siesta/Al_uc/FORCE_STRESS @@ -0,0 +1,6 @@ + -4.1944660179 + 0.000357961 -0.000000000 -0.000000000 + -0.000000000 0.000357961 -0.000000000 + -0.000000000 -0.000000000 0.000357961 + 1 + 1 13 -0.000000000 -0.000000000 -0.000000000 Al diff --git a/parser/parser-siesta/Al_uc/INPUT_TMP.95562 b/parser/parser-siesta/Al_uc/INPUT_TMP.95562 new file mode 100644 index 0000000000000000000000000000000000000000..6f16e8ce46194013b76e7e4545d55f7897993daa --- /dev/null +++ b/parser/parser-siesta/Al_uc/INPUT_TMP.95562 @@ -0,0 +1,69 @@ +SystemName Al # optional change +SystemLabel Al +#******************************************************** +# Specification of atomic species and positions +#******************************************************** +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel +# UNIT CELL +LatticeConstant 4.0782 Ang #note the Co is compressed +%block LatticeVectors +0.5 0.0 0.5 +0.5 0.5 0.0 +0.0 0.5 0.5 +%endblock LatticeVectors +# ATOMIC POSITIONS +NumberOfAtoms 1 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.0000000 0.0000000 0.000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies +#******************************************************** +# DFT options +#******************************************************** +# Basis set variables +PAO.BasisType split +PAO.EnergyShift 0.02700000000 eV +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +%block kgrid_Monkhorst_Pack + 6 0 0 0.0 + 0 6 0 0.0 + 0 0 6 0.0 +%endblock kgrid_Monkhorst_Pack +# General variables +ElectronicTemperature 300 K +MeshCutoff 300. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +SpinPolarized F +SpinOrbit F +# SCF variables +MaxSCFIterations 500 # Maximum number of SCF iter +DM.MixingWeight 0.05 # optional change +DM.Tolerance 1.0E-5 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon +# Output variables +WriteMullikenPop 0 +WriteBands F +SaveRho T +SaveElectrostaticPotential T +SaveTotalPotential F +WriteCoorXmol T +WriteMDXmol T diff --git a/parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST b/parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST new file mode 100644 index 0000000000000000000000000000000000000000..9594a603e37c59fdbaa64229cf5287f767912203 --- /dev/null +++ b/parser/parser-siesta/Al_uc/NON_TRIMMED_KP_LIST @@ -0,0 +1,145 @@ + 144 + 1 -0.543527 0.000000 0.000000 0.004630 + 2 -0.407645 -0.135882 0.135882 0.004630 + 3 -0.271763 -0.271763 0.271763 0.004630 + 4 -0.135882 -0.407645 0.407645 0.004630 + 5 0.000000 -0.543527 0.543527 0.004630 + 6 0.135882 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0000000000000000000000000000000000000000..28e77f561745bdf1a478b4386aebb74469ca9820 --- /dev/null +++ b/parser/parser-siesta/Al_uc/TIMES @@ -0,0 +1,68 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 4.840 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 9.627 4.813 4.839 0.995 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 4.839 1.0000 0.995 +Setup 1 0.000 0.0000 0.421 0.0870 0.982 +IterGeom 1 0.000 0.0000 4.079 0.8430 0.994 +state_init 1 0.000 0.0000 0.190 0.0393 0.882 +hsparse 1 0.000 0.0000 0.006 0.0012 0.875 +overlap 1 0.000 0.0000 0.123 0.0254 0.780 +Setup_H0 1 0.000 0.0000 1.777 0.3671 1.000 +naefs 2 0.000 0.0000 0.002 0.0004 0.500 +kinefsm 2 0.000 0.0000 0.117 0.0242 0.774 +nlefsm 2 0.000 0.0000 1.018 0.2103 0.920 +DHSCF_Init 1 0.000 0.0000 0.928 0.1917 0.977 +DHSCF1 1 0.000 0.0000 0.110 0.0227 0.991 +INITMESH 3 0.000 0.0000 0.049 0.0101 0.500 +DHSCF2 1 0.000 0.0000 0.818 0.1690 0.973 +REMESH 1 0.000 0.0000 0.213 0.0440 0.897 +SPLOAD 2 0.000 0.0000 0.049 0.0101 0.500 +PHION 1 0.000 0.0000 0.487 0.1006 0.979 +COMM_BSC 8 0.000 0.0000 0.007 0.0014 0.549 +POISON 4 0.000 0.0000 0.012 0.0025 0.917 +fft 8 0.000 0.0000 0.012 0.0025 0.875 +IterSCF 1 0.000 0.0000 0.827 0.1709 1.000 +setup_H 1 0.000 0.0000 0.389 0.0804 0.999 +DHSCF 3 0.000 0.0000 1.609 0.3324 0.963 +DHSCF3 3 0.000 0.0000 1.109 0.2291 0.970 +rhoofd 3 0.000 0.0000 0.705 0.1457 0.905 +cellXC 3 0.000 0.0000 0.017 0.0035 0.912 +vmat 2 0.000 0.0000 0.328 0.0678 0.997 +compute_dm 1 0.000 0.0000 0.438 0.0905 0.995 +diagon 1 0.000 0.0000 0.293 0.0605 0.992 +c-eigval 132 0.000 0.0000 0.131 0.0271 0.996 +cdiag 264 0.000 0.0000 0.265 0.0548 0.985 +cdiag1 264 0.000 0.0000 0.005 0.0010 0.526 +cdiag2 264 0.000 0.0000 0.010 0.0021 0.708 +cdiag3 264 0.000 0.0000 0.188 0.0388 0.787 +cdiag4 264 0.000 0.0000 0.009 0.0019 0.765 +c-eigvec 132 0.000 0.0000 0.147 0.0304 0.959 +c-buildD 132 0.000 0.0000 0.014 0.0029 0.536 +WriteDM 1 0.000 0.0000 0.008 0.0017 0.687 +PostSCF 1 0.000 0.0000 1.278 0.2640 1.000 +DHSCF4 1 0.000 0.0000 0.500 0.1033 0.947 +dfscf 1 0.000 0.0000 0.446 0.0921 0.942 +overfsm 1 0.000 0.0000 0.006 0.0012 0.833 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/Al_uc/err.out.log b/parser/parser-siesta/Al_uc/err.out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Al_uc/fdf-95625.log b/parser/parser-siesta/Al_uc/fdf-95625.log new file mode 100644 index 0000000000000000000000000000000000000000..2a9ba6c5a4de8df7df5435bd62f147e506ce3321 --- /dev/null +++ b/parser/parser-siesta/Al_uc/fdf-95625.log @@ -0,0 +1,294 @@ +SystemName Al +SystemLabel Al +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional LDA +xc.authors CA +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize standard # default value +PAO.BasisType split +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 1 +%block Chemical_species_label + 1 13 Al +%endblock Chemical_species_label +%block PAO.Basis + Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.1984445688E-02 Ry +# above item originally: PAO.EnergyShift 0.2700000000E-01 eV +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +Vna.Filter F # default value +PAO.BasisType split +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 7.706684153 Bohr +# above item originally: LatticeConstant 4.078200000 Ang +%block LatticeVectors +%block LatticeVectors + 0.5 0.0 0.5 + 0.5 0.5 0.0 + 0.0 0.5 0.5 +AtomicCoordinatesFormat Ang +NumberOfAtoms 1 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 0.0000000 0.0000000 0.000000 1 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun none # default value +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol T +SpinPolarized F +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar F # default value +WriteMullikenPop 0 +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 300.0000000 Ry +# above item originally: MeshCutoff 300.0000000 Ry +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 500 +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 5 +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.5000000000E-01 +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-04 +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +UseSaveData F # default value +DM.UseSaveDM T +NeglNonOverlapInt F # default value +SolutionMethod diagon +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1900069269E-02 Ry +# above item originally: ElectronicTemperature 300.0000000 K +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F # default value +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg # default value +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 0 # default value +MD.MaxCGDispl 0.2000000000 Bohr # default value +MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 1 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces F # default value +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep F # default value +WriteMDhistory F # default value +WriteMDXmol T +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho T +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential T +SaveNeutralAtomPotential F # default value +SaveTotalPotential F +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 1 # default value +blocksize 7 # default value +NumberOfEigenStates 13 # default value +TimeReversalSymmetryForKpoints T # default value +%block kgrid_Monkhorst_Pack + 6 0 0 0.0 + 0 6 0 0.0 + 0 0 6 0.0 +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat Ang +AtomCoorFormatOut Ang # default value +LatticeConstant 7.706684153 Bohr +# above item originally: LatticeConstant 4.078200000 Ang +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 7.706684153 Bohr +# above item originally: LatticeConstant 4.078200000 Ang +%block LatticeVectors +%block LatticeVectors + 0.5 0.0 0.5 + 0.5 0.5 0.0 + 0.0 0.5 0.5 +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +Diag.ParallelOverK F # default value +LatticeConstant 7.706684153 Bohr +# above item originally: LatticeConstant 4.078200000 Ang +%block LatticeVectors +%block LatticeVectors + 0.5 0.0 0.5 + 0.5 0.5 0.0 + 0.0 0.5 0.5 +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol T +WriteCoorCerius F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/parser/parser-siesta/Al_uc/input.fdf b/parser/parser-siesta/Al_uc/input.fdf new file mode 100644 index 0000000000000000000000000000000000000000..6ac6c1cf2e7dce12098190c470f33456d966f4f4 --- /dev/null +++ b/parser/parser-siesta/Al_uc/input.fdf @@ -0,0 +1,94 @@ +SystemName Al # optional change +SystemLabel Al + +#******************************************************** +# Specification of atomic species and positions +#******************************************************** + +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al + +%endblock ChemicalSpeciesLabel + +# UNIT CELL +LatticeConstant 4.0782 Ang #note the Co is compressed +%block LatticeVectors +0.5 0.0 0.5 +0.5 0.5 0.0 +0.0 0.5 0.5 +%endblock LatticeVectors + +# ATOMIC POSITIONS +NumberOfAtoms 1 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + + 0.0000000 0.0000000 0.000000 1 + +%endblock AtomicCoordinatesAndAtomicSpecies + + +#******************************************************** +# DFT options +#******************************************************** + +# Basis set variables +PAO.BasisType split +PAO.EnergyShift 0.02700000000 eV + +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis + + + +%block kgrid_Monkhorst_Pack + 6 0 0 0.0 + 0 6 0 0.0 + 0 0 6 0.0 +%endblock kgrid_Monkhorst_Pack + + + +# General variables +ElectronicTemperature 300 K +MeshCutoff 300. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +SpinPolarized F +SpinOrbit F + + +# SCF variables + + +MaxSCFIterations 500 # Maximum number of SCF iter +DM.MixingWeight 0.05 # optional change +DM.Tolerance 1.0E-5 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon + + +# Output variables + +WriteMullikenPop 0 +WriteBands F +SaveRho T +SaveElectrostaticPotential T +SaveTotalPotential F +WriteCoorXmol T +WriteMDXmol T + diff --git a/parser/parser-siesta/Al_uc/out b/parser/parser-siesta/Al_uc/out new file mode 100644 index 0000000000000000000000000000000000000000..8510fd550e26b36cbff431388a63b1ed416bc7bf --- /dev/null +++ b/parser/parser-siesta/Al_uc/out @@ -0,0 +1,487 @@ +Siesta Version: siesta-4.0--500 +Architecture : mpiifort +Compiler flags: mpiifort -O2 +PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +PARALLEL version + +* Running on 2 nodes in parallel +>> Start of run: 7-JUL-2016 8:34:59 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +SystemName Al # optional change +SystemLabel Al +#******************************************************** +# Specification of atomic species and positions +#******************************************************** +# Chemical species +NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 13 Al +%endblock ChemicalSpeciesLabel +# UNIT CELL +LatticeConstant 4.0782 Ang #note the Co is compressed +%block LatticeVectors +0.5 0.0 0.5 +0.5 0.5 0.0 +0.0 0.5 0.5 +%endblock LatticeVectors +# ATOMIC POSITIONS +NumberOfAtoms 1 +AtomicCoordinatesFormat Ang +AtomicCoordinatesFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.0000000 0.0000000 0.000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies +#******************************************************** +# DFT options +#******************************************************** +# Basis set variables +PAO.BasisType split +PAO.EnergyShift 0.02700000000 eV +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.859 4.513 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.809 5.09 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.176 + 1.000 +%endblock PAO.Basis +%block kgrid_Monkhorst_Pack + 6 0 0 0.0 + 0 6 0 0.0 + 0 0 6 0.0 +%endblock kgrid_Monkhorst_Pack +# General variables +ElectronicTemperature 300 K +MeshCutoff 300. Ry +xc.functional LDA # Exchange-correlation functional +xc.authors CA +SpinPolarized F +SpinOrbit F +# SCF variables +MaxSCFIterations 500 # Maximum number of SCF iter +DM.MixingWeight 0.05 # optional change +DM.Tolerance 1.0E-5 +DM.UseSaveDM T # to use continuation files +DM.NumberPulay 5 +SolutionMethod diagon +# Output variables +WriteMullikenPop 0 +WriteBands F +SaveRho T +SaveElectrostaticPotential T +SaveTotalPotential F +WriteCoorXmol T +WriteMDXmol T +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: Al +reinit: ----------------------------------------------------------------------- +reinit: System Label: Al +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: Al Atomic number: 13 +Ground state valence configuration: 3s02 3p01 +Reading pseudopotential information in formatted form from Al.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +3s( 2.00) rc: 2.28 +3p( 1.00) rc: 2.17 +3d( 0.00) rc: 2.06 +4f( 0.00) rc: 2.17 +For Al, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + +<basis_specs> +=============================================================================== +Al Z= 13 Mass= 26.980 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.8590 4.5130 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.8090 5.0900 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.1760 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for Al (Z = 13) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 3.00000 + +xc_check: Exchange-correlation functional: +xc_check: Ceperley-Alder +V l=0 = -2*Zval/r beyond r= 2.9966 +V l=1 = -2*Zval/r beyond r= 2.9966 +V l=2 = -2*Zval/r beyond r= 2.9966 +V l=3 = -2*Zval/r beyond r= 2.9966 +All V_l potentials equal beyond r= 2.2478 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.9966 +Using large-core scheme for Vlocal + +atom: Estimated core radius 2.99663 + +atom: Including non-local core corrections could be a good idea +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.27066 +atom: Maximum radius for r*vlocal+2*Zval: 3.03432 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 2.333733 el= -0.575560 Ekb= 3.112439 kbcos= 0.285856 + l= 1 rc= 2.333733 el= -0.205049 Ekb= 0.856547 kbcos= 0.282312 + l= 2 rc= 2.333733 el= 0.002316 Ekb= -2.199561 kbcos= -0.056888 + l= 3 rc= 2.333733 el= 0.003408 Ekb= -0.701910 kbcos= -0.008920 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 3s + + izeta = 1 + lambda = 1.000000 + rc = 5.959691 + energy = -0.562953 + kinetic = 0.402207 + potential(screened) = -0.965161 + potential(ionic) = -2.469067 + + izeta = 2 + rmatch = 4.526769 + splitnorm = 0.301379 + energy = -0.399723 + kinetic = 0.780334 + potential(screened) = -1.180058 + potential(ionic) = -2.774836 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 3p + + izeta = 1 + lambda = 1.000000 + rc = 6.924204 + energy = -0.181195 + kinetic = 0.632349 + potential(screened) = -0.813544 + potential(ionic) = -2.182512 + + izeta = 2 + rmatch = 5.129527 + splitnorm = 0.281120 + energy = -0.034644 + kinetic = 1.076167 + potential(screened) = -1.110812 + potential(ionic) = -2.637837 + +SPLIT: Orbitals with angular momentum L= 2 + +SPLIT: Basis orbitals for state 3d + + izeta = 1 + lambda = 1.000000 + rc = 5.259387 + energy = 0.476211 + kinetic = 1.435804 + potential(screened) = -0.959593 + potential(ionic) = -2.341559 +atom: Total number of Sankey-type orbitals: 13 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 3s( 2.00) + 3p( 1.00) + 3d( 0.00) +Vna: chval, zval: 3.00000 3.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.924204 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 13 Al # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +Al 3 # Species label, number of l-shells + n=3 0 2 # n, l, Nzeta + 5.960 4.527 + 1.000 1.000 + n=3 1 2 # n, l, Nzeta + 6.924 5.130 + 1.000 1.000 + n=3 2 1 # n, l, Nzeta + 5.259 + 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 + +siesta: System type = bulk + +initatomlists: Number of atoms, orbitals, and projectors: 1 13 16 + +coxmol: Writing XMOL coordinates into file Al.xyz + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = F +redata: Number of spin components = 1 +redata: Long output = F +redata: Number of Atomic Species = 1 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = NO +redata: Mesh Cutoff = 300.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 500 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Performing Pulay mixing using = 5 iterations +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.0500 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.000010 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0019 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +redata: *********************************************************************** +Total number of electrons: 3.000000 +Total ionic charge: 3.000000 + +* ProcessorY, Blocksize: 1 7 + + +* Orbital distribution balance (max,min): 7 6 + +k-point displ. along 1 input, could be: 0.00 0.50 +k-point displ. along 2 input, could be: 0.00 0.50 +k-point displ. along 3 input, could be: 0.00 0.50 + Kpoints in: 144 . Kpoints trimmed: 132 + +siesta: k-grid: Number of k-points = 132 +siesta: k-grid: Cutoff (effective) = 8.651 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 6 0 0 0.000 +siesta: k-grid: 0 6 0 0.000 +siesta: k-grid: 0 0 6 0.000 +Naive supercell factors: 7 7 7 + +superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 +superc: Number of atoms, orbitals, and projectors: 343 4459 5488 + + ==================================== + Single-point calculation + ==================================== + +superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 +superc: Number of atoms, orbitals, and projectors: 343 4459 5488 + +outcell: Unit cell vectors (Ang): + 2.039100 0.000000 2.039100 + 2.039100 2.039100 0.000000 + 0.000000 2.039100 2.039100 + +outcell: Cell vector modules (Ang) : 2.883723 2.883723 2.883723 +outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 +outcell: Cell volume (Ang**3) : 16.9569 +New_DM. Step: 1 +Initializing Density Matrix... + +iodm: Reading Density Matrix from files +New grid distribution: 1 + 1 1: 15 1: 15 1: 8 + 2 1: 15 1: 15 9: 15 + +InitMesh: MESH = 30 x 30 x 30 = 27000 +InitMesh: (bp) = 15 x 15 x 15 = 3375 +InitMesh: Mesh cutoff (required, used) = 300.000 448.671 Ry +ExtMesh (bp) on 0 = 111 x 111 x 104 = 1281384 +New grid distribution: 2 + 1 1: 15 1: 15 1: 7 + 2 1: 15 1: 15 8: 15 +New grid distribution: 3 + 1 1: 15 1: 15 1: 8 + 2 1: 15 1: 15 9: 15 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 111 x 111 x 103 = 1269063 +PhiOnMesh: Number of (b)points on node 0 = 1575 +PhiOnMesh: nlist on node 0 = 150464 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -25.995484 +siesta: Eions = 88.825642 +siesta: Ena = 22.190169 +siesta: Ekin = 22.301754 +siesta: Enl = 6.318600 +siesta: DEna = 2.495547 +siesta: DUscf = 0.088587 +siesta: DUext = 0.000000 +siesta: Exc = -21.636127 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -57.067112 +siesta: Etot = -57.067111 +siesta: FreeEng = -57.069065 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -57.0671 -57.0671 -57.0691 0.00000 -3.9412 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00000044 +SCF cycle converged after 1 iterations +timer: Routine,Calls,Time,% = IterSCF 1 0.827 25.97 + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -57.0671 + +siesta: E_KS - E_eggbox = -57.0671 + +siesta: Atomic forces (eV/Ang): +---------------------------------------- + Tot -0.000000 -0.000000 -0.000000 +---------------------------------------- + Max 0.000000 + Res 0.000000 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.000000 constrained + +Stress-tensor-Voigt (kbar): 52.66 52.66 52.66 -0.00 -0.00 -0.00 +(Free)E + p*V (eV/cell) -57.6264 +Target enthalpy (eV/cell) -57.0691 + +coxmol: Writing XMOL coordinates into file Al.xyz + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -25.995484 +siesta: Eions = 88.825642 +siesta: Ena = 22.190169 +siesta: Ekin = 22.301753 +siesta: Enl = 6.318602 +siesta: DEna = 2.495547 +siesta: DUscf = 0.088587 +siesta: DUext = 0.000000 +siesta: Exc = -21.636127 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -57.067112 +siesta: Etot = -57.067112 +siesta: FreeEng = -57.069066 + +siesta: Final energy (eV): +siesta: Band Struct. = -25.995484 +siesta: Kinetic = 22.301753 +siesta: Hartree = 0.086018 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -21.636127 +siesta: Ion-electron = -20.281979 +siesta: Ion-ion = -37.536777 +siesta: Ekinion = 0.000000 +siesta: Total = -57.067112 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: 0.032867 -0.000000 -0.000000 +siesta: -0.000000 0.032867 -0.000000 +siesta: -0.000000 -0.000000 0.032867 + +siesta: Cell volume = 16.956865 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: -0.00035796 -0.00035796 Ry/Bohr**3 +siesta: -0.03286677 -0.03286677 eV/Ang**3 +siesta: -52.65893993 -52.65893993 kBar +(Free)E+ p_basis*V_orbitals = -56.358652 +(Free)Eharris+ p_basis*V_orbitals = -56.358652 +>> End of run: 7-JUL-2016 8:35:04 diff --git a/parser/parser-siesta/Al_uc/out.log b/parser/parser-siesta/Al_uc/out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Fe/0_NORMAL_EXIT b/parser/parser-siesta/Fe/0_NORMAL_EXIT new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Fe/BASIS_ENTHALPY b/parser/parser-siesta/Fe/BASIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..935d6925f4643ef39ad244da827801c896bc02f9 --- /dev/null +++ b/parser/parser-siesta/Fe/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -781.661100352839 + The above number is the electronic (free)energy: -782.245184605702 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 3157.60434043713 diff --git a/parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..f2108180fa3ab89a585dae1d691d8d00d381a543 --- /dev/null +++ b/parser/parser-siesta/Fe/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,5 @@ + -781.661095142134 + The above number is the electronic (free) harris energy: + -782.245179394998 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 3157.60434043713 diff --git a/parser/parser-siesta/Fe/CLOCK b/parser/parser-siesta/Fe/CLOCK new file mode 100644 index 0000000000000000000000000000000000000000..704f6057720e765ad255bd80802f3070910878d8 --- /dev/null +++ b/parser/parser-siesta/Fe/CLOCK @@ -0,0 +1,27 @@ +Start of run 0.000 +-------------- end of scf step 8.193 +-------------- end of scf step 13.761 +-------------- end of scf step 19.324 +-------------- end of scf step 24.887 +-------------- end of scf step 30.448 +-------------- end of scf step 36.029 +-------------- end of scf step 41.605 +-------------- end of scf step 47.138 +-------------- end of scf step 52.682 +-------------- end of scf step 58.244 +-------------- end of scf step 63.812 +-------------- end of scf step 69.371 +-------------- end of scf step 74.936 +-------------- end of scf step 80.453 +-------------- end of scf step 86.019 +-------------- end of scf step 91.575 +-------------- end of scf step 97.126 +-------------- end of scf step 102.693 +-------------- end of scf step 108.203 +-------------- end of scf step 113.758 +-------------- end of scf step 119.331 +-------------- end of scf step 124.903 +-------------- end of scf step 130.455 +-------------- end of scf step 136.027 +--- end of geometry step 136.960 +End of run 137.902 diff --git a/parser/parser-siesta/Fe/FORCE_STRESS b/parser/parser-siesta/Fe/FORCE_STRESS new file mode 100644 index 0000000000000000000000000000000000000000..272d3690febef52188c3a03686351d6ed61db817 --- /dev/null +++ b/parser/parser-siesta/Fe/FORCE_STRESS @@ -0,0 +1,6 @@ + -57.4935089892 + -0.000072632 -0.000035391 -0.000035391 + -0.000035391 -0.000072632 0.000035391 + -0.000035391 0.000035391 -0.000072631 + 1 + 1 26 -0.000000000 0.000000000 -0.000000000 Fe diff --git a/parser/parser-siesta/Fe/Fe.BONDS b/parser/parser-siesta/Fe/Fe.BONDS new file mode 100644 index 0000000000000000000000000000000000000000..cb41599cf718b29a6be548ee80ec92b99fa9502c --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.BONDS @@ -0,0 +1,15 @@ +Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118 + 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235 + 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235 + 1 Fe 2.8700 Ang. Really at: -5.4235 0.0000 0.0000 diff --git a/parser/parser-siesta/Fe/Fe.BONDS_FINAL b/parser/parser-siesta/Fe/Fe.BONDS_FINAL new file mode 100644 index 0000000000000000000000000000000000000000..cb41599cf718b29a6be548ee80ec92b99fa9502c --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.BONDS_FINAL @@ -0,0 +1,15 @@ +Neighbors of: 1 Fe at: 0.0000 0.0000 0.0000 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 -2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 -2.7118 -2.7118 + 1 Fe 2.4855 Ang. Really at: 2.7118 2.7118 2.7118 + 1 Fe 2.4855 Ang. Really at: -2.7118 2.7118 -2.7118 + 1 Fe 2.8700 Ang. Really at: 5.4235 0.0000 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 -5.4235 + 1 Fe 2.8700 Ang. Really at: 0.0000 5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 -5.4235 0.0000 + 1 Fe 2.8700 Ang. Really at: 0.0000 0.0000 5.4235 + 1 Fe 2.8700 Ang. 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1.069392 -0.623812 -0.623812 0.000910 + 1093 1.069392 -0.534696 -0.534696 0.000910 + 1094 1.069392 -0.445580 -0.445580 0.000910 + 1095 1.069392 -0.356464 -0.356464 0.000910 + 1096 1.069392 -0.267348 -0.267348 0.000910 + 1097 1.069392 -0.178232 -0.178232 0.000910 + 1098 1.069392 -0.089116 -0.089116 0.000910 + 1099 1.069392 0.000000 0.000000 0.000910 diff --git a/parser/parser-siesta/Fe/Fe.ORB_INDX b/parser/parser-siesta/Fe/Fe.ORB_INDX new file mode 100644 index 0000000000000000000000000000000000000000..77c6e02608ec5b820dfb6ba1ca346ae6d9ff9e48 --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.ORB_INDX @@ -0,0 +1,5167 @@ + 15 5145 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Fe 1 4 0 0 1 F s 6.001 0 0 0 1 + 2 1 1 Fe 2 4 0 0 2 F s 5.853 0 0 0 2 + 3 1 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 0 3 + 4 1 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 0 4 + 5 1 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 0 5 + 6 1 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 0 6 + 7 1 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 0 7 + 8 1 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 0 8 + 9 1 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 0 9 + 10 1 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 0 10 + 11 1 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 0 11 + 12 1 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 0 12 + 13 1 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 0 13 + 14 1 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 0 14 + 15 1 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 0 15 + 16 2 1 Fe 1 4 0 0 1 F s 6.001 1 0 0 1 + 17 2 1 Fe 2 4 0 0 2 F s 5.853 1 0 0 2 + 18 2 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 0 3 + 19 2 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 0 4 + 20 2 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 0 5 + 21 2 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 0 6 + 22 2 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 0 7 + 23 2 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 0 8 + 24 2 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 0 9 + 25 2 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 0 10 + 26 2 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 0 11 + 27 2 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 0 12 + 28 2 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 0 13 + 29 2 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 0 14 + 30 2 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 0 15 + 31 3 1 Fe 1 4 0 0 1 F s 6.001 2 0 0 1 + 32 3 1 Fe 2 4 0 0 2 F s 5.853 2 0 0 2 + 33 3 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 0 3 + 34 3 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 0 4 + 35 3 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 0 5 + 36 3 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 0 6 + 37 3 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 0 7 + 38 3 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 0 8 + 39 3 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 0 9 + 40 3 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 0 10 + 41 3 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 0 11 + 42 3 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 0 12 + 43 3 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 0 13 + 44 3 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 0 14 + 45 3 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 0 15 + 46 4 1 Fe 1 4 0 0 1 F s 6.001 3 0 0 1 + 47 4 1 Fe 2 4 0 0 2 F s 5.853 3 0 0 2 + 48 4 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 0 3 + 49 4 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 0 4 + 50 4 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 0 5 + 51 4 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 0 6 + 52 4 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 0 7 + 53 4 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 0 8 + 54 4 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 0 9 + 55 4 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 0 10 + 56 4 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 0 11 + 57 4 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 0 12 + 58 4 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 0 13 + 59 4 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 0 14 + 60 4 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 0 15 + 61 5 1 Fe 1 4 0 0 1 F s 6.001 -3 0 0 1 + 62 5 1 Fe 2 4 0 0 2 F s 5.853 -3 0 0 2 + 63 5 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 0 3 + 64 5 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 0 4 + 65 5 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 0 5 + 66 5 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 0 6 + 67 5 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 0 7 + 68 5 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 0 8 + 69 5 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 0 9 + 70 5 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 0 10 + 71 5 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 0 11 + 72 5 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 0 12 + 73 5 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 0 13 + 74 5 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 0 14 + 75 5 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 0 15 + 76 6 1 Fe 1 4 0 0 1 F s 6.001 -2 0 0 1 + 77 6 1 Fe 2 4 0 0 2 F s 5.853 -2 0 0 2 + 78 6 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 0 3 + 79 6 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 0 4 + 80 6 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 0 5 + 81 6 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 0 6 + 82 6 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 0 7 + 83 6 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 0 8 + 84 6 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 0 9 + 85 6 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 0 10 + 86 6 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 0 11 + 87 6 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 0 12 + 88 6 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 0 13 + 89 6 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 0 14 + 90 6 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 0 15 + 91 7 1 Fe 1 4 0 0 1 F s 6.001 -1 0 0 1 + 92 7 1 Fe 2 4 0 0 2 F s 5.853 -1 0 0 2 + 93 7 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 0 3 + 94 7 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 0 4 + 95 7 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 0 5 + 96 7 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 0 6 + 97 7 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 0 7 + 98 7 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 0 8 + 99 7 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 0 9 + 100 7 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 0 10 + 101 7 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 0 11 + 102 7 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 0 12 + 103 7 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 0 13 + 104 7 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 0 14 + 105 7 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 0 15 + 106 8 1 Fe 1 4 0 0 1 F s 6.001 0 1 0 1 + 107 8 1 Fe 2 4 0 0 2 F s 5.853 0 1 0 2 + 108 8 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 0 3 + 109 8 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 0 4 + 110 8 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 0 5 + 111 8 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 0 6 + 112 8 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 0 7 + 113 8 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 0 8 + 114 8 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 0 9 + 115 8 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 0 10 + 116 8 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 0 11 + 117 8 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 0 12 + 118 8 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 0 13 + 119 8 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 0 14 + 120 8 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 0 15 + 121 9 1 Fe 1 4 0 0 1 F s 6.001 1 1 0 1 + 122 9 1 Fe 2 4 0 0 2 F s 5.853 1 1 0 2 + 123 9 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 0 3 + 124 9 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 0 4 + 125 9 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 0 5 + 126 9 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 0 6 + 127 9 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 0 7 + 128 9 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 0 8 + 129 9 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 0 9 + 130 9 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 0 10 + 131 9 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 0 11 + 132 9 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 0 12 + 133 9 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 0 13 + 134 9 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 0 14 + 135 9 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 0 15 + 136 10 1 Fe 1 4 0 0 1 F s 6.001 2 1 0 1 + 137 10 1 Fe 2 4 0 0 2 F s 5.853 2 1 0 2 + 138 10 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 0 3 + 139 10 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 0 4 + 140 10 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 0 5 + 141 10 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 0 6 + 142 10 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 0 7 + 143 10 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 0 8 + 144 10 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 0 9 + 145 10 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 0 10 + 146 10 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 0 11 + 147 10 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 0 12 + 148 10 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 0 13 + 149 10 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 0 14 + 150 10 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 0 15 + 151 11 1 Fe 1 4 0 0 1 F s 6.001 3 1 0 1 + 152 11 1 Fe 2 4 0 0 2 F s 5.853 3 1 0 2 + 153 11 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 0 3 + 154 11 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 0 4 + 155 11 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 0 5 + 156 11 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 0 6 + 157 11 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 0 7 + 158 11 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 0 8 + 159 11 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 0 9 + 160 11 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 0 10 + 161 11 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 0 11 + 162 11 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 0 12 + 163 11 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 0 13 + 164 11 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 0 14 + 165 11 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 0 15 + 166 12 1 Fe 1 4 0 0 1 F s 6.001 -3 1 0 1 + 167 12 1 Fe 2 4 0 0 2 F s 5.853 -3 1 0 2 + 168 12 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 0 3 + 169 12 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 0 4 + 170 12 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 0 5 + 171 12 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 0 6 + 172 12 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 0 7 + 173 12 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 0 8 + 174 12 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 0 9 + 175 12 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 0 10 + 176 12 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 0 11 + 177 12 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 0 12 + 178 12 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 0 13 + 179 12 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 0 14 + 180 12 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 0 15 + 181 13 1 Fe 1 4 0 0 1 F s 6.001 -2 1 0 1 + 182 13 1 Fe 2 4 0 0 2 F s 5.853 -2 1 0 2 + 183 13 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 0 3 + 184 13 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 0 4 + 185 13 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 0 5 + 186 13 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 0 6 + 187 13 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 0 7 + 188 13 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 0 8 + 189 13 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 0 9 + 190 13 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 0 10 + 191 13 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 0 11 + 192 13 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 0 12 + 193 13 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 0 13 + 194 13 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 0 14 + 195 13 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 0 15 + 196 14 1 Fe 1 4 0 0 1 F s 6.001 -1 1 0 1 + 197 14 1 Fe 2 4 0 0 2 F s 5.853 -1 1 0 2 + 198 14 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 0 3 + 199 14 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 0 4 + 200 14 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 0 5 + 201 14 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 0 6 + 202 14 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 0 7 + 203 14 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 0 8 + 204 14 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 0 9 + 205 14 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 0 10 + 206 14 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 0 11 + 207 14 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 0 12 + 208 14 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 0 13 + 209 14 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 0 14 + 210 14 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 0 15 + 211 15 1 Fe 1 4 0 0 1 F s 6.001 0 2 0 1 + 212 15 1 Fe 2 4 0 0 2 F s 5.853 0 2 0 2 + 213 15 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 0 3 + 214 15 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 0 4 + 215 15 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 0 5 + 216 15 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 0 6 + 217 15 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 0 7 + 218 15 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 0 8 + 219 15 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 0 9 + 220 15 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 0 10 + 221 15 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 0 11 + 222 15 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 0 12 + 223 15 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 0 13 + 224 15 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 0 14 + 225 15 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 0 15 + 226 16 1 Fe 1 4 0 0 1 F s 6.001 1 2 0 1 + 227 16 1 Fe 2 4 0 0 2 F s 5.853 1 2 0 2 + 228 16 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 0 3 + 229 16 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 0 4 + 230 16 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 0 5 + 231 16 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 0 6 + 232 16 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 0 7 + 233 16 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 0 8 + 234 16 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 0 9 + 235 16 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 0 10 + 236 16 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 0 11 + 237 16 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 0 12 + 238 16 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 0 13 + 239 16 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 0 14 + 240 16 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 0 15 + 241 17 1 Fe 1 4 0 0 1 F s 6.001 2 2 0 1 + 242 17 1 Fe 2 4 0 0 2 F s 5.853 2 2 0 2 + 243 17 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 0 3 + 244 17 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 0 4 + 245 17 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 0 5 + 246 17 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 0 6 + 247 17 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 0 7 + 248 17 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 0 8 + 249 17 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 0 9 + 250 17 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 0 10 + 251 17 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 0 11 + 252 17 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 0 12 + 253 17 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 0 13 + 254 17 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 0 14 + 255 17 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 0 15 + 256 18 1 Fe 1 4 0 0 1 F s 6.001 3 2 0 1 + 257 18 1 Fe 2 4 0 0 2 F s 5.853 3 2 0 2 + 258 18 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 0 3 + 259 18 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 0 4 + 260 18 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 0 5 + 261 18 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 0 6 + 262 18 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 0 7 + 263 18 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 0 8 + 264 18 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 0 9 + 265 18 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 0 10 + 266 18 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 0 11 + 267 18 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 0 12 + 268 18 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 0 13 + 269 18 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 0 14 + 270 18 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 0 15 + 271 19 1 Fe 1 4 0 0 1 F s 6.001 -3 2 0 1 + 272 19 1 Fe 2 4 0 0 2 F s 5.853 -3 2 0 2 + 273 19 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 0 3 + 274 19 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 0 4 + 275 19 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 0 5 + 276 19 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 0 6 + 277 19 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 0 7 + 278 19 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 0 8 + 279 19 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 0 9 + 280 19 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 0 10 + 281 19 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 0 11 + 282 19 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 0 12 + 283 19 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 0 13 + 284 19 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 0 14 + 285 19 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 0 15 + 286 20 1 Fe 1 4 0 0 1 F s 6.001 -2 2 0 1 + 287 20 1 Fe 2 4 0 0 2 F s 5.853 -2 2 0 2 + 288 20 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 0 3 + 289 20 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 0 4 + 290 20 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 0 5 + 291 20 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 0 6 + 292 20 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 0 7 + 293 20 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 0 8 + 294 20 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 0 9 + 295 20 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 0 10 + 296 20 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 0 11 + 297 20 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 0 12 + 298 20 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 0 13 + 299 20 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 0 14 + 300 20 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 0 15 + 301 21 1 Fe 1 4 0 0 1 F s 6.001 -1 2 0 1 + 302 21 1 Fe 2 4 0 0 2 F s 5.853 -1 2 0 2 + 303 21 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 0 3 + 304 21 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 0 4 + 305 21 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 0 5 + 306 21 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 0 6 + 307 21 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 0 7 + 308 21 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 0 8 + 309 21 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 0 9 + 310 21 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 0 10 + 311 21 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 0 11 + 312 21 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 0 12 + 313 21 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 0 13 + 314 21 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 0 14 + 315 21 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 0 15 + 316 22 1 Fe 1 4 0 0 1 F s 6.001 0 3 0 1 + 317 22 1 Fe 2 4 0 0 2 F s 5.853 0 3 0 2 + 318 22 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 0 3 + 319 22 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 0 4 + 320 22 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 0 5 + 321 22 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 0 6 + 322 22 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 0 7 + 323 22 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 0 8 + 324 22 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 0 9 + 325 22 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 0 10 + 326 22 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 0 11 + 327 22 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 0 12 + 328 22 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 0 13 + 329 22 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 0 14 + 330 22 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 0 15 + 331 23 1 Fe 1 4 0 0 1 F s 6.001 1 3 0 1 + 332 23 1 Fe 2 4 0 0 2 F s 5.853 1 3 0 2 + 333 23 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 0 3 + 334 23 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 0 4 + 335 23 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 0 5 + 336 23 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 0 6 + 337 23 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 0 7 + 338 23 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 0 8 + 339 23 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 0 9 + 340 23 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 0 10 + 341 23 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 0 11 + 342 23 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 0 12 + 343 23 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 0 13 + 344 23 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 0 14 + 345 23 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 0 15 + 346 24 1 Fe 1 4 0 0 1 F s 6.001 2 3 0 1 + 347 24 1 Fe 2 4 0 0 2 F s 5.853 2 3 0 2 + 348 24 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 0 3 + 349 24 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 0 4 + 350 24 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 0 5 + 351 24 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 0 6 + 352 24 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 0 7 + 353 24 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 0 8 + 354 24 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 0 9 + 355 24 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 0 10 + 356 24 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 0 11 + 357 24 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 0 12 + 358 24 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 0 13 + 359 24 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 0 14 + 360 24 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 0 15 + 361 25 1 Fe 1 4 0 0 1 F s 6.001 3 3 0 1 + 362 25 1 Fe 2 4 0 0 2 F s 5.853 3 3 0 2 + 363 25 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 0 3 + 364 25 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 0 4 + 365 25 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 0 5 + 366 25 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 0 6 + 367 25 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 0 7 + 368 25 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 0 8 + 369 25 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 0 9 + 370 25 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 0 10 + 371 25 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 0 11 + 372 25 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 0 12 + 373 25 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 0 13 + 374 25 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 0 14 + 375 25 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 0 15 + 376 26 1 Fe 1 4 0 0 1 F s 6.001 -3 3 0 1 + 377 26 1 Fe 2 4 0 0 2 F s 5.853 -3 3 0 2 + 378 26 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 0 3 + 379 26 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 0 4 + 380 26 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 0 5 + 381 26 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 0 6 + 382 26 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 0 7 + 383 26 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 0 8 + 384 26 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 0 9 + 385 26 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 0 10 + 386 26 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 0 11 + 387 26 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 0 12 + 388 26 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 0 13 + 389 26 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 0 14 + 390 26 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 0 15 + 391 27 1 Fe 1 4 0 0 1 F s 6.001 -2 3 0 1 + 392 27 1 Fe 2 4 0 0 2 F s 5.853 -2 3 0 2 + 393 27 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 0 3 + 394 27 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 0 4 + 395 27 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 0 5 + 396 27 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 0 6 + 397 27 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 0 7 + 398 27 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 0 8 + 399 27 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 0 9 + 400 27 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 0 10 + 401 27 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 0 11 + 402 27 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 0 12 + 403 27 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 0 13 + 404 27 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 0 14 + 405 27 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 0 15 + 406 28 1 Fe 1 4 0 0 1 F s 6.001 -1 3 0 1 + 407 28 1 Fe 2 4 0 0 2 F s 5.853 -1 3 0 2 + 408 28 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 0 3 + 409 28 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 0 4 + 410 28 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 0 5 + 411 28 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 0 6 + 412 28 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 0 7 + 413 28 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 0 8 + 414 28 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 0 9 + 415 28 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 0 10 + 416 28 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 0 11 + 417 28 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 0 12 + 418 28 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 0 13 + 419 28 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 0 14 + 420 28 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 0 15 + 421 29 1 Fe 1 4 0 0 1 F s 6.001 0 -3 0 1 + 422 29 1 Fe 2 4 0 0 2 F s 5.853 0 -3 0 2 + 423 29 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 0 3 + 424 29 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 0 4 + 425 29 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 0 5 + 426 29 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 0 6 + 427 29 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 0 7 + 428 29 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 0 8 + 429 29 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 0 9 + 430 29 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 0 10 + 431 29 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 0 11 + 432 29 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 0 12 + 433 29 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 0 13 + 434 29 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 0 14 + 435 29 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 0 15 + 436 30 1 Fe 1 4 0 0 1 F s 6.001 1 -3 0 1 + 437 30 1 Fe 2 4 0 0 2 F s 5.853 1 -3 0 2 + 438 30 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 0 3 + 439 30 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 0 4 + 440 30 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 0 5 + 441 30 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 0 6 + 442 30 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 0 7 + 443 30 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 0 8 + 444 30 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 0 9 + 445 30 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 0 10 + 446 30 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 0 11 + 447 30 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 0 12 + 448 30 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 0 13 + 449 30 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 0 14 + 450 30 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 0 15 + 451 31 1 Fe 1 4 0 0 1 F s 6.001 2 -3 0 1 + 452 31 1 Fe 2 4 0 0 2 F s 5.853 2 -3 0 2 + 453 31 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 0 3 + 454 31 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 0 4 + 455 31 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 0 5 + 456 31 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 0 6 + 457 31 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 0 7 + 458 31 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 0 8 + 459 31 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 0 9 + 460 31 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 0 10 + 461 31 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 0 11 + 462 31 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 0 12 + 463 31 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 0 13 + 464 31 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 0 14 + 465 31 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 0 15 + 466 32 1 Fe 1 4 0 0 1 F s 6.001 3 -3 0 1 + 467 32 1 Fe 2 4 0 0 2 F s 5.853 3 -3 0 2 + 468 32 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 0 3 + 469 32 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 0 4 + 470 32 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 0 5 + 471 32 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 0 6 + 472 32 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 0 7 + 473 32 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 0 8 + 474 32 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 0 9 + 475 32 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 0 10 + 476 32 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 0 11 + 477 32 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 0 12 + 478 32 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 0 13 + 479 32 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 0 14 + 480 32 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 0 15 + 481 33 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 0 1 + 482 33 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 0 2 + 483 33 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 0 3 + 484 33 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 0 4 + 485 33 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 0 5 + 486 33 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 0 6 + 487 33 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 0 7 + 488 33 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 0 8 + 489 33 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 0 9 + 490 33 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 0 10 + 491 33 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 0 11 + 492 33 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 0 12 + 493 33 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 0 13 + 494 33 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 0 14 + 495 33 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 0 15 + 496 34 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 0 1 + 497 34 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 0 2 + 498 34 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 0 3 + 499 34 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 0 4 + 500 34 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 0 5 + 501 34 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 0 6 + 502 34 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 0 7 + 503 34 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 0 8 + 504 34 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 0 9 + 505 34 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 0 10 + 506 34 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 0 11 + 507 34 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 0 12 + 508 34 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 0 13 + 509 34 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 0 14 + 510 34 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 0 15 + 511 35 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 0 1 + 512 35 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 0 2 + 513 35 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 0 3 + 514 35 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 0 4 + 515 35 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 0 5 + 516 35 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 0 6 + 517 35 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 0 7 + 518 35 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 0 8 + 519 35 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 0 9 + 520 35 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 0 10 + 521 35 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 0 11 + 522 35 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 0 12 + 523 35 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 0 13 + 524 35 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 0 14 + 525 35 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 0 15 + 526 36 1 Fe 1 4 0 0 1 F s 6.001 0 -2 0 1 + 527 36 1 Fe 2 4 0 0 2 F s 5.853 0 -2 0 2 + 528 36 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 0 3 + 529 36 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 0 4 + 530 36 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 0 5 + 531 36 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 0 6 + 532 36 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 0 7 + 533 36 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 0 8 + 534 36 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 0 9 + 535 36 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 0 10 + 536 36 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 0 11 + 537 36 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 0 12 + 538 36 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 0 13 + 539 36 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 0 14 + 540 36 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 0 15 + 541 37 1 Fe 1 4 0 0 1 F s 6.001 1 -2 0 1 + 542 37 1 Fe 2 4 0 0 2 F s 5.853 1 -2 0 2 + 543 37 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 0 3 + 544 37 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 0 4 + 545 37 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 0 5 + 546 37 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 0 6 + 547 37 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 0 7 + 548 37 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 0 8 + 549 37 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 0 9 + 550 37 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 0 10 + 551 37 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 0 11 + 552 37 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 0 12 + 553 37 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 0 13 + 554 37 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 0 14 + 555 37 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 0 15 + 556 38 1 Fe 1 4 0 0 1 F s 6.001 2 -2 0 1 + 557 38 1 Fe 2 4 0 0 2 F s 5.853 2 -2 0 2 + 558 38 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 0 3 + 559 38 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 0 4 + 560 38 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 0 5 + 561 38 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 0 6 + 562 38 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 0 7 + 563 38 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 0 8 + 564 38 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 0 9 + 565 38 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 0 10 + 566 38 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 0 11 + 567 38 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 0 12 + 568 38 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 0 13 + 569 38 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 0 14 + 570 38 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 0 15 + 571 39 1 Fe 1 4 0 0 1 F s 6.001 3 -2 0 1 + 572 39 1 Fe 2 4 0 0 2 F s 5.853 3 -2 0 2 + 573 39 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 0 3 + 574 39 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 0 4 + 575 39 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 0 5 + 576 39 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 0 6 + 577 39 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 0 7 + 578 39 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 0 8 + 579 39 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 0 9 + 580 39 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 0 10 + 581 39 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 0 11 + 582 39 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 0 12 + 583 39 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 0 13 + 584 39 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 0 14 + 585 39 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 0 15 + 586 40 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 0 1 + 587 40 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 0 2 + 588 40 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 0 3 + 589 40 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 0 4 + 590 40 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 0 5 + 591 40 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 0 6 + 592 40 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 0 7 + 593 40 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 0 8 + 594 40 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 0 9 + 595 40 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 0 10 + 596 40 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 0 11 + 597 40 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 0 12 + 598 40 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 0 13 + 599 40 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 0 14 + 600 40 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 0 15 + 601 41 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 0 1 + 602 41 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 0 2 + 603 41 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 0 3 + 604 41 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 0 4 + 605 41 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 0 5 + 606 41 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 0 6 + 607 41 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 0 7 + 608 41 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 0 8 + 609 41 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 0 9 + 610 41 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 0 10 + 611 41 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 0 11 + 612 41 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 0 12 + 613 41 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 0 13 + 614 41 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 0 14 + 615 41 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 0 15 + 616 42 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 0 1 + 617 42 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 0 2 + 618 42 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 0 3 + 619 42 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 0 4 + 620 42 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 0 5 + 621 42 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 0 6 + 622 42 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 0 7 + 623 42 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 0 8 + 624 42 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 0 9 + 625 42 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 0 10 + 626 42 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 0 11 + 627 42 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 0 12 + 628 42 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 0 13 + 629 42 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 0 14 + 630 42 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 0 15 + 631 43 1 Fe 1 4 0 0 1 F s 6.001 0 -1 0 1 + 632 43 1 Fe 2 4 0 0 2 F s 5.853 0 -1 0 2 + 633 43 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 0 3 + 634 43 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 0 4 + 635 43 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 0 5 + 636 43 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 0 6 + 637 43 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 0 7 + 638 43 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 0 8 + 639 43 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 0 9 + 640 43 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 0 10 + 641 43 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 0 11 + 642 43 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 0 12 + 643 43 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 0 13 + 644 43 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 0 14 + 645 43 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 0 15 + 646 44 1 Fe 1 4 0 0 1 F s 6.001 1 -1 0 1 + 647 44 1 Fe 2 4 0 0 2 F s 5.853 1 -1 0 2 + 648 44 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 0 3 + 649 44 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 0 4 + 650 44 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 0 5 + 651 44 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 0 6 + 652 44 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 0 7 + 653 44 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 0 8 + 654 44 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 0 9 + 655 44 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 0 10 + 656 44 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 0 11 + 657 44 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 0 12 + 658 44 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 0 13 + 659 44 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 0 14 + 660 44 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 0 15 + 661 45 1 Fe 1 4 0 0 1 F s 6.001 2 -1 0 1 + 662 45 1 Fe 2 4 0 0 2 F s 5.853 2 -1 0 2 + 663 45 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 0 3 + 664 45 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 0 4 + 665 45 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 0 5 + 666 45 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 0 6 + 667 45 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 0 7 + 668 45 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 0 8 + 669 45 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 0 9 + 670 45 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 0 10 + 671 45 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 0 11 + 672 45 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 0 12 + 673 45 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 0 13 + 674 45 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 0 14 + 675 45 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 0 15 + 676 46 1 Fe 1 4 0 0 1 F s 6.001 3 -1 0 1 + 677 46 1 Fe 2 4 0 0 2 F s 5.853 3 -1 0 2 + 678 46 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 0 3 + 679 46 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 0 4 + 680 46 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 0 5 + 681 46 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 0 6 + 682 46 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 0 7 + 683 46 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 0 8 + 684 46 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 0 9 + 685 46 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 0 10 + 686 46 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 0 11 + 687 46 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 0 12 + 688 46 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 0 13 + 689 46 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 0 14 + 690 46 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 0 15 + 691 47 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 0 1 + 692 47 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 0 2 + 693 47 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 0 3 + 694 47 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 0 4 + 695 47 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 0 5 + 696 47 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 0 6 + 697 47 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 0 7 + 698 47 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 0 8 + 699 47 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 0 9 + 700 47 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 0 10 + 701 47 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 0 11 + 702 47 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 0 12 + 703 47 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 0 13 + 704 47 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 0 14 + 705 47 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 0 15 + 706 48 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 0 1 + 707 48 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 0 2 + 708 48 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 0 3 + 709 48 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 0 4 + 710 48 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 0 5 + 711 48 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 0 6 + 712 48 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 0 7 + 713 48 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 0 8 + 714 48 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 0 9 + 715 48 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 0 10 + 716 48 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 0 11 + 717 48 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 0 12 + 718 48 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 0 13 + 719 48 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 0 14 + 720 48 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 0 15 + 721 49 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 0 1 + 722 49 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 0 2 + 723 49 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 0 3 + 724 49 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 0 4 + 725 49 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 0 5 + 726 49 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 0 6 + 727 49 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 0 7 + 728 49 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 0 8 + 729 49 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 0 9 + 730 49 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 0 10 + 731 49 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 0 11 + 732 49 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 0 12 + 733 49 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 0 13 + 734 49 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 0 14 + 735 49 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 0 15 + 736 50 1 Fe 1 4 0 0 1 F s 6.001 0 0 1 1 + 737 50 1 Fe 2 4 0 0 2 F s 5.853 0 0 1 2 + 738 50 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 1 3 + 739 50 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 1 4 + 740 50 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 1 5 + 741 50 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 1 6 + 742 50 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 1 7 + 743 50 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 1 8 + 744 50 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 1 9 + 745 50 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 1 10 + 746 50 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 1 11 + 747 50 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 1 12 + 748 50 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 1 13 + 749 50 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 1 14 + 750 50 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 1 15 + 751 51 1 Fe 1 4 0 0 1 F s 6.001 1 0 1 1 + 752 51 1 Fe 2 4 0 0 2 F s 5.853 1 0 1 2 + 753 51 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 1 3 + 754 51 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 1 4 + 755 51 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 1 5 + 756 51 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 1 6 + 757 51 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 1 7 + 758 51 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 1 8 + 759 51 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 1 9 + 760 51 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 1 10 + 761 51 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 1 11 + 762 51 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 1 12 + 763 51 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 1 13 + 764 51 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 1 14 + 765 51 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 1 15 + 766 52 1 Fe 1 4 0 0 1 F s 6.001 2 0 1 1 + 767 52 1 Fe 2 4 0 0 2 F s 5.853 2 0 1 2 + 768 52 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 1 3 + 769 52 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 1 4 + 770 52 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 1 5 + 771 52 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 1 6 + 772 52 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 1 7 + 773 52 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 1 8 + 774 52 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 1 9 + 775 52 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 1 10 + 776 52 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 1 11 + 777 52 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 1 12 + 778 52 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 1 13 + 779 52 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 1 14 + 780 52 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 1 15 + 781 53 1 Fe 1 4 0 0 1 F s 6.001 3 0 1 1 + 782 53 1 Fe 2 4 0 0 2 F s 5.853 3 0 1 2 + 783 53 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 1 3 + 784 53 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 1 4 + 785 53 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 1 5 + 786 53 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 1 6 + 787 53 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 1 7 + 788 53 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 1 8 + 789 53 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 1 9 + 790 53 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 1 10 + 791 53 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 1 11 + 792 53 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 1 12 + 793 53 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 1 13 + 794 53 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 1 14 + 795 53 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 1 15 + 796 54 1 Fe 1 4 0 0 1 F s 6.001 -3 0 1 1 + 797 54 1 Fe 2 4 0 0 2 F s 5.853 -3 0 1 2 + 798 54 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 1 3 + 799 54 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 1 4 + 800 54 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 1 5 + 801 54 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 1 6 + 802 54 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 1 7 + 803 54 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 1 8 + 804 54 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 1 9 + 805 54 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 1 10 + 806 54 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 1 11 + 807 54 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 1 12 + 808 54 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 1 13 + 809 54 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 1 14 + 810 54 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 1 15 + 811 55 1 Fe 1 4 0 0 1 F s 6.001 -2 0 1 1 + 812 55 1 Fe 2 4 0 0 2 F s 5.853 -2 0 1 2 + 813 55 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 1 3 + 814 55 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 1 4 + 815 55 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 1 5 + 816 55 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 1 6 + 817 55 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 1 7 + 818 55 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 1 8 + 819 55 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 1 9 + 820 55 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 1 10 + 821 55 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 1 11 + 822 55 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 1 12 + 823 55 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 1 13 + 824 55 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 1 14 + 825 55 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 1 15 + 826 56 1 Fe 1 4 0 0 1 F s 6.001 -1 0 1 1 + 827 56 1 Fe 2 4 0 0 2 F s 5.853 -1 0 1 2 + 828 56 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 1 3 + 829 56 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 1 4 + 830 56 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 1 5 + 831 56 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 1 6 + 832 56 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 1 7 + 833 56 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 1 8 + 834 56 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 1 9 + 835 56 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 1 10 + 836 56 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 1 11 + 837 56 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 1 12 + 838 56 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 1 13 + 839 56 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 1 14 + 840 56 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 1 15 + 841 57 1 Fe 1 4 0 0 1 F s 6.001 0 1 1 1 + 842 57 1 Fe 2 4 0 0 2 F s 5.853 0 1 1 2 + 843 57 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 1 3 + 844 57 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 1 4 + 845 57 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 1 5 + 846 57 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 1 6 + 847 57 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 1 7 + 848 57 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 1 8 + 849 57 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 1 9 + 850 57 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 1 10 + 851 57 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 1 11 + 852 57 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 1 12 + 853 57 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 1 13 + 854 57 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 1 14 + 855 57 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 1 15 + 856 58 1 Fe 1 4 0 0 1 F s 6.001 1 1 1 1 + 857 58 1 Fe 2 4 0 0 2 F s 5.853 1 1 1 2 + 858 58 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 1 3 + 859 58 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 1 4 + 860 58 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 1 5 + 861 58 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 1 6 + 862 58 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 1 7 + 863 58 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 1 8 + 864 58 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 1 9 + 865 58 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 1 10 + 866 58 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 1 11 + 867 58 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 1 12 + 868 58 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 1 13 + 869 58 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 1 14 + 870 58 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 1 15 + 871 59 1 Fe 1 4 0 0 1 F s 6.001 2 1 1 1 + 872 59 1 Fe 2 4 0 0 2 F s 5.853 2 1 1 2 + 873 59 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 1 3 + 874 59 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 1 4 + 875 59 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 1 5 + 876 59 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 1 6 + 877 59 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 1 7 + 878 59 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 1 8 + 879 59 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 1 9 + 880 59 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 1 10 + 881 59 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 1 11 + 882 59 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 1 12 + 883 59 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 1 13 + 884 59 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 1 14 + 885 59 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 1 15 + 886 60 1 Fe 1 4 0 0 1 F s 6.001 3 1 1 1 + 887 60 1 Fe 2 4 0 0 2 F s 5.853 3 1 1 2 + 888 60 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 1 3 + 889 60 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 1 4 + 890 60 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 1 5 + 891 60 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 1 6 + 892 60 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 1 7 + 893 60 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 1 8 + 894 60 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 1 9 + 895 60 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 1 10 + 896 60 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 1 11 + 897 60 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 1 12 + 898 60 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 1 13 + 899 60 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 1 14 + 900 60 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 1 15 + 901 61 1 Fe 1 4 0 0 1 F s 6.001 -3 1 1 1 + 902 61 1 Fe 2 4 0 0 2 F s 5.853 -3 1 1 2 + 903 61 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 1 3 + 904 61 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 1 4 + 905 61 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 1 5 + 906 61 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 1 6 + 907 61 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 1 7 + 908 61 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 1 8 + 909 61 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 1 9 + 910 61 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 1 10 + 911 61 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 1 11 + 912 61 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 1 12 + 913 61 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 1 13 + 914 61 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 1 14 + 915 61 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 1 15 + 916 62 1 Fe 1 4 0 0 1 F s 6.001 -2 1 1 1 + 917 62 1 Fe 2 4 0 0 2 F s 5.853 -2 1 1 2 + 918 62 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 1 3 + 919 62 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 1 4 + 920 62 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 1 5 + 921 62 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 1 6 + 922 62 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 1 7 + 923 62 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 1 8 + 924 62 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 1 9 + 925 62 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 1 10 + 926 62 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 1 11 + 927 62 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 1 12 + 928 62 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 1 13 + 929 62 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 1 14 + 930 62 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 1 15 + 931 63 1 Fe 1 4 0 0 1 F s 6.001 -1 1 1 1 + 932 63 1 Fe 2 4 0 0 2 F s 5.853 -1 1 1 2 + 933 63 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 1 3 + 934 63 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 1 4 + 935 63 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 1 5 + 936 63 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 1 6 + 937 63 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 1 7 + 938 63 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 1 8 + 939 63 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 1 9 + 940 63 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 1 10 + 941 63 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 1 11 + 942 63 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 1 12 + 943 63 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 1 13 + 944 63 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 1 14 + 945 63 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 1 15 + 946 64 1 Fe 1 4 0 0 1 F s 6.001 0 2 1 1 + 947 64 1 Fe 2 4 0 0 2 F s 5.853 0 2 1 2 + 948 64 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 1 3 + 949 64 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 1 4 + 950 64 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 1 5 + 951 64 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 1 6 + 952 64 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 1 7 + 953 64 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 1 8 + 954 64 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 1 9 + 955 64 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 1 10 + 956 64 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 1 11 + 957 64 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 1 12 + 958 64 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 1 13 + 959 64 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 1 14 + 960 64 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 1 15 + 961 65 1 Fe 1 4 0 0 1 F s 6.001 1 2 1 1 + 962 65 1 Fe 2 4 0 0 2 F s 5.853 1 2 1 2 + 963 65 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 1 3 + 964 65 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 1 4 + 965 65 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 1 5 + 966 65 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 1 6 + 967 65 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 1 7 + 968 65 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 1 8 + 969 65 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 1 9 + 970 65 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 1 10 + 971 65 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 1 11 + 972 65 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 1 12 + 973 65 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 1 13 + 974 65 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 1 14 + 975 65 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 1 15 + 976 66 1 Fe 1 4 0 0 1 F s 6.001 2 2 1 1 + 977 66 1 Fe 2 4 0 0 2 F s 5.853 2 2 1 2 + 978 66 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 1 3 + 979 66 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 1 4 + 980 66 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 1 5 + 981 66 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 1 6 + 982 66 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 1 7 + 983 66 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 1 8 + 984 66 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 1 9 + 985 66 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 1 10 + 986 66 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 1 11 + 987 66 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 1 12 + 988 66 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 1 13 + 989 66 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 1 14 + 990 66 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 1 15 + 991 67 1 Fe 1 4 0 0 1 F s 6.001 3 2 1 1 + 992 67 1 Fe 2 4 0 0 2 F s 5.853 3 2 1 2 + 993 67 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 1 3 + 994 67 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 1 4 + 995 67 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 1 5 + 996 67 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 1 6 + 997 67 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 1 7 + 998 67 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 1 8 + 999 67 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 1 9 + 1000 67 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 1 10 + 1001 67 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 1 11 + 1002 67 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 1 12 + 1003 67 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 1 13 + 1004 67 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 1 14 + 1005 67 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 1 15 + 1006 68 1 Fe 1 4 0 0 1 F s 6.001 -3 2 1 1 + 1007 68 1 Fe 2 4 0 0 2 F s 5.853 -3 2 1 2 + 1008 68 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 1 3 + 1009 68 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 1 4 + 1010 68 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 1 5 + 1011 68 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 1 6 + 1012 68 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 1 7 + 1013 68 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 1 8 + 1014 68 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 1 9 + 1015 68 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 1 10 + 1016 68 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 1 11 + 1017 68 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 1 12 + 1018 68 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 1 13 + 1019 68 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 1 14 + 1020 68 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 1 15 + 1021 69 1 Fe 1 4 0 0 1 F s 6.001 -2 2 1 1 + 1022 69 1 Fe 2 4 0 0 2 F s 5.853 -2 2 1 2 + 1023 69 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 1 3 + 1024 69 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 1 4 + 1025 69 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 1 5 + 1026 69 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 1 6 + 1027 69 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 1 7 + 1028 69 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 1 8 + 1029 69 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 1 9 + 1030 69 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 1 10 + 1031 69 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 1 11 + 1032 69 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 1 12 + 1033 69 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 1 13 + 1034 69 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 1 14 + 1035 69 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 1 15 + 1036 70 1 Fe 1 4 0 0 1 F s 6.001 -1 2 1 1 + 1037 70 1 Fe 2 4 0 0 2 F s 5.853 -1 2 1 2 + 1038 70 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 1 3 + 1039 70 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 1 4 + 1040 70 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 1 5 + 1041 70 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 1 6 + 1042 70 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 1 7 + 1043 70 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 1 8 + 1044 70 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 1 9 + 1045 70 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 1 10 + 1046 70 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 1 11 + 1047 70 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 1 12 + 1048 70 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 1 13 + 1049 70 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 1 14 + 1050 70 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 1 15 + 1051 71 1 Fe 1 4 0 0 1 F s 6.001 0 3 1 1 + 1052 71 1 Fe 2 4 0 0 2 F s 5.853 0 3 1 2 + 1053 71 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 1 3 + 1054 71 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 1 4 + 1055 71 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 1 5 + 1056 71 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 1 6 + 1057 71 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 1 7 + 1058 71 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 1 8 + 1059 71 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 1 9 + 1060 71 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 1 10 + 1061 71 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 1 11 + 1062 71 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 1 12 + 1063 71 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 1 13 + 1064 71 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 1 14 + 1065 71 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 1 15 + 1066 72 1 Fe 1 4 0 0 1 F s 6.001 1 3 1 1 + 1067 72 1 Fe 2 4 0 0 2 F s 5.853 1 3 1 2 + 1068 72 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 1 3 + 1069 72 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 1 4 + 1070 72 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 1 5 + 1071 72 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 1 6 + 1072 72 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 1 7 + 1073 72 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 1 8 + 1074 72 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 1 9 + 1075 72 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 1 10 + 1076 72 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 1 11 + 1077 72 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 1 12 + 1078 72 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 1 13 + 1079 72 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 1 14 + 1080 72 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 1 15 + 1081 73 1 Fe 1 4 0 0 1 F s 6.001 2 3 1 1 + 1082 73 1 Fe 2 4 0 0 2 F s 5.853 2 3 1 2 + 1083 73 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 1 3 + 1084 73 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 1 4 + 1085 73 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 1 5 + 1086 73 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 1 6 + 1087 73 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 1 7 + 1088 73 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 1 8 + 1089 73 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 1 9 + 1090 73 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 1 10 + 1091 73 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 1 11 + 1092 73 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 1 12 + 1093 73 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 1 13 + 1094 73 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 1 14 + 1095 73 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 1 15 + 1096 74 1 Fe 1 4 0 0 1 F s 6.001 3 3 1 1 + 1097 74 1 Fe 2 4 0 0 2 F s 5.853 3 3 1 2 + 1098 74 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 1 3 + 1099 74 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 1 4 + 1100 74 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 1 5 + 1101 74 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 1 6 + 1102 74 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 1 7 + 1103 74 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 1 8 + 1104 74 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 1 9 + 1105 74 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 1 10 + 1106 74 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 1 11 + 1107 74 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 1 12 + 1108 74 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 1 13 + 1109 74 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 1 14 + 1110 74 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 1 15 + 1111 75 1 Fe 1 4 0 0 1 F s 6.001 -3 3 1 1 + 1112 75 1 Fe 2 4 0 0 2 F s 5.853 -3 3 1 2 + 1113 75 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 1 3 + 1114 75 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 1 4 + 1115 75 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 1 5 + 1116 75 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 1 6 + 1117 75 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 1 7 + 1118 75 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 1 8 + 1119 75 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 1 9 + 1120 75 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 1 10 + 1121 75 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 1 11 + 1122 75 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 1 12 + 1123 75 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 1 13 + 1124 75 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 1 14 + 1125 75 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 1 15 + 1126 76 1 Fe 1 4 0 0 1 F s 6.001 -2 3 1 1 + 1127 76 1 Fe 2 4 0 0 2 F s 5.853 -2 3 1 2 + 1128 76 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 1 3 + 1129 76 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 1 4 + 1130 76 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 1 5 + 1131 76 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 1 6 + 1132 76 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 1 7 + 1133 76 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 1 8 + 1134 76 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 1 9 + 1135 76 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 1 10 + 1136 76 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 1 11 + 1137 76 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 1 12 + 1138 76 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 1 13 + 1139 76 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 1 14 + 1140 76 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 1 15 + 1141 77 1 Fe 1 4 0 0 1 F s 6.001 -1 3 1 1 + 1142 77 1 Fe 2 4 0 0 2 F s 5.853 -1 3 1 2 + 1143 77 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 1 3 + 1144 77 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 1 4 + 1145 77 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 1 5 + 1146 77 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 1 6 + 1147 77 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 1 7 + 1148 77 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 1 8 + 1149 77 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 1 9 + 1150 77 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 1 10 + 1151 77 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 1 11 + 1152 77 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 1 12 + 1153 77 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 1 13 + 1154 77 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 1 14 + 1155 77 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 1 15 + 1156 78 1 Fe 1 4 0 0 1 F s 6.001 0 -3 1 1 + 1157 78 1 Fe 2 4 0 0 2 F s 5.853 0 -3 1 2 + 1158 78 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 1 3 + 1159 78 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 1 4 + 1160 78 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 1 5 + 1161 78 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 1 6 + 1162 78 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 1 7 + 1163 78 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 1 8 + 1164 78 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 1 9 + 1165 78 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 1 10 + 1166 78 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 1 11 + 1167 78 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 1 12 + 1168 78 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 1 13 + 1169 78 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 1 14 + 1170 78 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 1 15 + 1171 79 1 Fe 1 4 0 0 1 F s 6.001 1 -3 1 1 + 1172 79 1 Fe 2 4 0 0 2 F s 5.853 1 -3 1 2 + 1173 79 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 1 3 + 1174 79 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 1 4 + 1175 79 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 1 5 + 1176 79 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 1 6 + 1177 79 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 1 7 + 1178 79 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 1 8 + 1179 79 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 1 9 + 1180 79 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 1 10 + 1181 79 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 1 11 + 1182 79 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 1 12 + 1183 79 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 1 13 + 1184 79 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 1 14 + 1185 79 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 1 15 + 1186 80 1 Fe 1 4 0 0 1 F s 6.001 2 -3 1 1 + 1187 80 1 Fe 2 4 0 0 2 F s 5.853 2 -3 1 2 + 1188 80 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 1 3 + 1189 80 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 1 4 + 1190 80 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 1 5 + 1191 80 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 1 6 + 1192 80 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 1 7 + 1193 80 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 1 8 + 1194 80 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 1 9 + 1195 80 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 1 10 + 1196 80 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 1 11 + 1197 80 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 1 12 + 1198 80 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 1 13 + 1199 80 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 1 14 + 1200 80 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 1 15 + 1201 81 1 Fe 1 4 0 0 1 F s 6.001 3 -3 1 1 + 1202 81 1 Fe 2 4 0 0 2 F s 5.853 3 -3 1 2 + 1203 81 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 1 3 + 1204 81 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 1 4 + 1205 81 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 1 5 + 1206 81 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 1 6 + 1207 81 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 1 7 + 1208 81 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 1 8 + 1209 81 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 1 9 + 1210 81 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 1 10 + 1211 81 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 1 11 + 1212 81 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 1 12 + 1213 81 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 1 13 + 1214 81 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 1 14 + 1215 81 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 1 15 + 1216 82 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 1 1 + 1217 82 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 1 2 + 1218 82 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 1 3 + 1219 82 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 1 4 + 1220 82 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 1 5 + 1221 82 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 1 6 + 1222 82 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 1 7 + 1223 82 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 1 8 + 1224 82 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 1 9 + 1225 82 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 1 10 + 1226 82 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 1 11 + 1227 82 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 1 12 + 1228 82 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 1 13 + 1229 82 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 1 14 + 1230 82 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 1 15 + 1231 83 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 1 1 + 1232 83 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 1 2 + 1233 83 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 1 3 + 1234 83 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 1 4 + 1235 83 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 1 5 + 1236 83 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 1 6 + 1237 83 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 1 7 + 1238 83 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 1 8 + 1239 83 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 1 9 + 1240 83 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 1 10 + 1241 83 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 1 11 + 1242 83 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 1 12 + 1243 83 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 1 13 + 1244 83 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 1 14 + 1245 83 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 1 15 + 1246 84 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 1 1 + 1247 84 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 1 2 + 1248 84 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 1 3 + 1249 84 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 1 4 + 1250 84 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 1 5 + 1251 84 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 1 6 + 1252 84 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 1 7 + 1253 84 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 1 8 + 1254 84 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 1 9 + 1255 84 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 1 10 + 1256 84 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 1 11 + 1257 84 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 1 12 + 1258 84 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 1 13 + 1259 84 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 1 14 + 1260 84 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 1 15 + 1261 85 1 Fe 1 4 0 0 1 F s 6.001 0 -2 1 1 + 1262 85 1 Fe 2 4 0 0 2 F s 5.853 0 -2 1 2 + 1263 85 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 1 3 + 1264 85 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 1 4 + 1265 85 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 1 5 + 1266 85 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 1 6 + 1267 85 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 1 7 + 1268 85 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 1 8 + 1269 85 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 1 9 + 1270 85 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 1 10 + 1271 85 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 1 11 + 1272 85 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 1 12 + 1273 85 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 1 13 + 1274 85 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 1 14 + 1275 85 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 1 15 + 1276 86 1 Fe 1 4 0 0 1 F s 6.001 1 -2 1 1 + 1277 86 1 Fe 2 4 0 0 2 F s 5.853 1 -2 1 2 + 1278 86 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 1 3 + 1279 86 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 1 4 + 1280 86 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 1 5 + 1281 86 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 1 6 + 1282 86 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 1 7 + 1283 86 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 1 8 + 1284 86 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 1 9 + 1285 86 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 1 10 + 1286 86 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 1 11 + 1287 86 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 1 12 + 1288 86 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 1 13 + 1289 86 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 1 14 + 1290 86 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 1 15 + 1291 87 1 Fe 1 4 0 0 1 F s 6.001 2 -2 1 1 + 1292 87 1 Fe 2 4 0 0 2 F s 5.853 2 -2 1 2 + 1293 87 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 1 3 + 1294 87 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 1 4 + 1295 87 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 1 5 + 1296 87 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 1 6 + 1297 87 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 1 7 + 1298 87 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 1 8 + 1299 87 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 1 9 + 1300 87 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 1 10 + 1301 87 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 1 11 + 1302 87 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 1 12 + 1303 87 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 1 13 + 1304 87 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 1 14 + 1305 87 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 1 15 + 1306 88 1 Fe 1 4 0 0 1 F s 6.001 3 -2 1 1 + 1307 88 1 Fe 2 4 0 0 2 F s 5.853 3 -2 1 2 + 1308 88 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 1 3 + 1309 88 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 1 4 + 1310 88 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 1 5 + 1311 88 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 1 6 + 1312 88 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 1 7 + 1313 88 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 1 8 + 1314 88 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 1 9 + 1315 88 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 1 10 + 1316 88 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 1 11 + 1317 88 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 1 12 + 1318 88 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 1 13 + 1319 88 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 1 14 + 1320 88 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 1 15 + 1321 89 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 1 1 + 1322 89 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 1 2 + 1323 89 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 1 3 + 1324 89 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 1 4 + 1325 89 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 1 5 + 1326 89 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 1 6 + 1327 89 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 1 7 + 1328 89 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 1 8 + 1329 89 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 1 9 + 1330 89 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 1 10 + 1331 89 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 1 11 + 1332 89 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 1 12 + 1333 89 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 1 13 + 1334 89 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 1 14 + 1335 89 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 1 15 + 1336 90 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 1 1 + 1337 90 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 1 2 + 1338 90 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 1 3 + 1339 90 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 1 4 + 1340 90 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 1 5 + 1341 90 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 1 6 + 1342 90 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 1 7 + 1343 90 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 1 8 + 1344 90 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 1 9 + 1345 90 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 1 10 + 1346 90 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 1 11 + 1347 90 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 1 12 + 1348 90 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 1 13 + 1349 90 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 1 14 + 1350 90 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 1 15 + 1351 91 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 1 1 + 1352 91 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 1 2 + 1353 91 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 1 3 + 1354 91 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 1 4 + 1355 91 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 1 5 + 1356 91 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 1 6 + 1357 91 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 1 7 + 1358 91 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 1 8 + 1359 91 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 1 9 + 1360 91 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 1 10 + 1361 91 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 1 11 + 1362 91 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 1 12 + 1363 91 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 1 13 + 1364 91 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 1 14 + 1365 91 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 1 15 + 1366 92 1 Fe 1 4 0 0 1 F s 6.001 0 -1 1 1 + 1367 92 1 Fe 2 4 0 0 2 F s 5.853 0 -1 1 2 + 1368 92 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 1 3 + 1369 92 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 1 4 + 1370 92 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 1 5 + 1371 92 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 1 6 + 1372 92 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 1 7 + 1373 92 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 1 8 + 1374 92 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 1 9 + 1375 92 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 1 10 + 1376 92 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 1 11 + 1377 92 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 1 12 + 1378 92 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 1 13 + 1379 92 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 1 14 + 1380 92 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 1 15 + 1381 93 1 Fe 1 4 0 0 1 F s 6.001 1 -1 1 1 + 1382 93 1 Fe 2 4 0 0 2 F s 5.853 1 -1 1 2 + 1383 93 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 1 3 + 1384 93 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 1 4 + 1385 93 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 1 5 + 1386 93 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 1 6 + 1387 93 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 1 7 + 1388 93 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 1 8 + 1389 93 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 1 9 + 1390 93 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 1 10 + 1391 93 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 1 11 + 1392 93 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 1 12 + 1393 93 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 1 13 + 1394 93 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 1 14 + 1395 93 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 1 15 + 1396 94 1 Fe 1 4 0 0 1 F s 6.001 2 -1 1 1 + 1397 94 1 Fe 2 4 0 0 2 F s 5.853 2 -1 1 2 + 1398 94 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 1 3 + 1399 94 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 1 4 + 1400 94 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 1 5 + 1401 94 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 1 6 + 1402 94 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 1 7 + 1403 94 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 1 8 + 1404 94 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 1 9 + 1405 94 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 1 10 + 1406 94 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 1 11 + 1407 94 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 1 12 + 1408 94 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 1 13 + 1409 94 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 1 14 + 1410 94 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 1 15 + 1411 95 1 Fe 1 4 0 0 1 F s 6.001 3 -1 1 1 + 1412 95 1 Fe 2 4 0 0 2 F s 5.853 3 -1 1 2 + 1413 95 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 1 3 + 1414 95 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 1 4 + 1415 95 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 1 5 + 1416 95 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 1 6 + 1417 95 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 1 7 + 1418 95 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 1 8 + 1419 95 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 1 9 + 1420 95 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 1 10 + 1421 95 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 1 11 + 1422 95 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 1 12 + 1423 95 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 1 13 + 1424 95 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 1 14 + 1425 95 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 1 15 + 1426 96 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 1 1 + 1427 96 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 1 2 + 1428 96 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 1 3 + 1429 96 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 1 4 + 1430 96 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 1 5 + 1431 96 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 1 6 + 1432 96 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 1 7 + 1433 96 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 1 8 + 1434 96 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 1 9 + 1435 96 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 1 10 + 1436 96 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 1 11 + 1437 96 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 1 12 + 1438 96 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 1 13 + 1439 96 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 1 14 + 1440 96 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 1 15 + 1441 97 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 1 1 + 1442 97 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 1 2 + 1443 97 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 1 3 + 1444 97 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 1 4 + 1445 97 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 1 5 + 1446 97 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 1 6 + 1447 97 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 1 7 + 1448 97 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 1 8 + 1449 97 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 1 9 + 1450 97 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 1 10 + 1451 97 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 1 11 + 1452 97 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 1 12 + 1453 97 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 1 13 + 1454 97 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 1 14 + 1455 97 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 1 15 + 1456 98 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 1 1 + 1457 98 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 1 2 + 1458 98 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 1 3 + 1459 98 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 1 4 + 1460 98 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 1 5 + 1461 98 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 1 6 + 1462 98 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 1 7 + 1463 98 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 1 8 + 1464 98 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 1 9 + 1465 98 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 1 10 + 1466 98 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 1 11 + 1467 98 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 1 12 + 1468 98 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 1 13 + 1469 98 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 1 14 + 1470 98 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 1 15 + 1471 99 1 Fe 1 4 0 0 1 F s 6.001 0 0 2 1 + 1472 99 1 Fe 2 4 0 0 2 F s 5.853 0 0 2 2 + 1473 99 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 2 3 + 1474 99 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 2 4 + 1475 99 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 2 5 + 1476 99 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 2 6 + 1477 99 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 2 7 + 1478 99 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 2 8 + 1479 99 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 2 9 + 1480 99 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 2 10 + 1481 99 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 2 11 + 1482 99 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 2 12 + 1483 99 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 2 13 + 1484 99 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 2 14 + 1485 99 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 2 15 + 1486 100 1 Fe 1 4 0 0 1 F s 6.001 1 0 2 1 + 1487 100 1 Fe 2 4 0 0 2 F s 5.853 1 0 2 2 + 1488 100 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 2 3 + 1489 100 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 2 4 + 1490 100 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 2 5 + 1491 100 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 2 6 + 1492 100 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 2 7 + 1493 100 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 2 8 + 1494 100 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 2 9 + 1495 100 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 2 10 + 1496 100 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 2 11 + 1497 100 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 2 12 + 1498 100 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 2 13 + 1499 100 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 2 14 + 1500 100 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 2 15 + 1501 101 1 Fe 1 4 0 0 1 F s 6.001 2 0 2 1 + 1502 101 1 Fe 2 4 0 0 2 F s 5.853 2 0 2 2 + 1503 101 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 2 3 + 1504 101 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 2 4 + 1505 101 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 2 5 + 1506 101 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 2 6 + 1507 101 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 2 7 + 1508 101 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 2 8 + 1509 101 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 2 9 + 1510 101 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 2 10 + 1511 101 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 2 11 + 1512 101 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 2 12 + 1513 101 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 2 13 + 1514 101 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 2 14 + 1515 101 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 2 15 + 1516 102 1 Fe 1 4 0 0 1 F s 6.001 3 0 2 1 + 1517 102 1 Fe 2 4 0 0 2 F s 5.853 3 0 2 2 + 1518 102 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 2 3 + 1519 102 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 2 4 + 1520 102 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 2 5 + 1521 102 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 2 6 + 1522 102 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 2 7 + 1523 102 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 2 8 + 1524 102 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 2 9 + 1525 102 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 2 10 + 1526 102 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 2 11 + 1527 102 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 2 12 + 1528 102 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 2 13 + 1529 102 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 2 14 + 1530 102 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 2 15 + 1531 103 1 Fe 1 4 0 0 1 F s 6.001 -3 0 2 1 + 1532 103 1 Fe 2 4 0 0 2 F s 5.853 -3 0 2 2 + 1533 103 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 2 3 + 1534 103 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 2 4 + 1535 103 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 2 5 + 1536 103 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 2 6 + 1537 103 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 2 7 + 1538 103 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 2 8 + 1539 103 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 2 9 + 1540 103 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 2 10 + 1541 103 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 2 11 + 1542 103 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 2 12 + 1543 103 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 2 13 + 1544 103 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 2 14 + 1545 103 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 2 15 + 1546 104 1 Fe 1 4 0 0 1 F s 6.001 -2 0 2 1 + 1547 104 1 Fe 2 4 0 0 2 F s 5.853 -2 0 2 2 + 1548 104 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 2 3 + 1549 104 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 2 4 + 1550 104 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 2 5 + 1551 104 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 2 6 + 1552 104 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 2 7 + 1553 104 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 2 8 + 1554 104 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 2 9 + 1555 104 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 2 10 + 1556 104 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 2 11 + 1557 104 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 2 12 + 1558 104 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 2 13 + 1559 104 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 2 14 + 1560 104 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 2 15 + 1561 105 1 Fe 1 4 0 0 1 F s 6.001 -1 0 2 1 + 1562 105 1 Fe 2 4 0 0 2 F s 5.853 -1 0 2 2 + 1563 105 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 2 3 + 1564 105 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 2 4 + 1565 105 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 2 5 + 1566 105 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 2 6 + 1567 105 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 2 7 + 1568 105 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 2 8 + 1569 105 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 2 9 + 1570 105 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 2 10 + 1571 105 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 2 11 + 1572 105 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 2 12 + 1573 105 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 2 13 + 1574 105 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 2 14 + 1575 105 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 2 15 + 1576 106 1 Fe 1 4 0 0 1 F s 6.001 0 1 2 1 + 1577 106 1 Fe 2 4 0 0 2 F s 5.853 0 1 2 2 + 1578 106 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 2 3 + 1579 106 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 2 4 + 1580 106 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 2 5 + 1581 106 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 2 6 + 1582 106 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 2 7 + 1583 106 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 2 8 + 1584 106 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 2 9 + 1585 106 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 2 10 + 1586 106 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 2 11 + 1587 106 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 2 12 + 1588 106 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 2 13 + 1589 106 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 2 14 + 1590 106 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 2 15 + 1591 107 1 Fe 1 4 0 0 1 F s 6.001 1 1 2 1 + 1592 107 1 Fe 2 4 0 0 2 F s 5.853 1 1 2 2 + 1593 107 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 2 3 + 1594 107 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 2 4 + 1595 107 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 2 5 + 1596 107 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 2 6 + 1597 107 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 2 7 + 1598 107 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 2 8 + 1599 107 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 2 9 + 1600 107 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 2 10 + 1601 107 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 2 11 + 1602 107 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 2 12 + 1603 107 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 2 13 + 1604 107 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 2 14 + 1605 107 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 2 15 + 1606 108 1 Fe 1 4 0 0 1 F s 6.001 2 1 2 1 + 1607 108 1 Fe 2 4 0 0 2 F s 5.853 2 1 2 2 + 1608 108 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 2 3 + 1609 108 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 2 4 + 1610 108 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 2 5 + 1611 108 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 2 6 + 1612 108 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 2 7 + 1613 108 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 2 8 + 1614 108 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 2 9 + 1615 108 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 2 10 + 1616 108 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 2 11 + 1617 108 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 2 12 + 1618 108 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 2 13 + 1619 108 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 2 14 + 1620 108 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 2 15 + 1621 109 1 Fe 1 4 0 0 1 F s 6.001 3 1 2 1 + 1622 109 1 Fe 2 4 0 0 2 F s 5.853 3 1 2 2 + 1623 109 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 2 3 + 1624 109 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 2 4 + 1625 109 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 2 5 + 1626 109 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 2 6 + 1627 109 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 2 7 + 1628 109 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 2 8 + 1629 109 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 2 9 + 1630 109 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 2 10 + 1631 109 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 2 11 + 1632 109 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 2 12 + 1633 109 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 2 13 + 1634 109 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 2 14 + 1635 109 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 2 15 + 1636 110 1 Fe 1 4 0 0 1 F s 6.001 -3 1 2 1 + 1637 110 1 Fe 2 4 0 0 2 F s 5.853 -3 1 2 2 + 1638 110 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 2 3 + 1639 110 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 2 4 + 1640 110 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 2 5 + 1641 110 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 2 6 + 1642 110 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 2 7 + 1643 110 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 2 8 + 1644 110 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 2 9 + 1645 110 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 2 10 + 1646 110 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 2 11 + 1647 110 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 2 12 + 1648 110 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 2 13 + 1649 110 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 2 14 + 1650 110 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 2 15 + 1651 111 1 Fe 1 4 0 0 1 F s 6.001 -2 1 2 1 + 1652 111 1 Fe 2 4 0 0 2 F s 5.853 -2 1 2 2 + 1653 111 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 2 3 + 1654 111 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 2 4 + 1655 111 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 2 5 + 1656 111 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 2 6 + 1657 111 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 2 7 + 1658 111 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 2 8 + 1659 111 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 2 9 + 1660 111 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 2 10 + 1661 111 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 2 11 + 1662 111 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 2 12 + 1663 111 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 2 13 + 1664 111 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 2 14 + 1665 111 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 2 15 + 1666 112 1 Fe 1 4 0 0 1 F s 6.001 -1 1 2 1 + 1667 112 1 Fe 2 4 0 0 2 F s 5.853 -1 1 2 2 + 1668 112 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 2 3 + 1669 112 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 2 4 + 1670 112 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 2 5 + 1671 112 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 2 6 + 1672 112 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 2 7 + 1673 112 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 2 8 + 1674 112 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 2 9 + 1675 112 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 2 10 + 1676 112 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 2 11 + 1677 112 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 2 12 + 1678 112 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 2 13 + 1679 112 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 2 14 + 1680 112 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 2 15 + 1681 113 1 Fe 1 4 0 0 1 F s 6.001 0 2 2 1 + 1682 113 1 Fe 2 4 0 0 2 F s 5.853 0 2 2 2 + 1683 113 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 2 3 + 1684 113 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 2 4 + 1685 113 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 2 5 + 1686 113 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 2 6 + 1687 113 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 2 7 + 1688 113 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 2 8 + 1689 113 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 2 9 + 1690 113 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 2 10 + 1691 113 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 2 11 + 1692 113 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 2 12 + 1693 113 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 2 13 + 1694 113 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 2 14 + 1695 113 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 2 15 + 1696 114 1 Fe 1 4 0 0 1 F s 6.001 1 2 2 1 + 1697 114 1 Fe 2 4 0 0 2 F s 5.853 1 2 2 2 + 1698 114 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 2 3 + 1699 114 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 2 4 + 1700 114 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 2 5 + 1701 114 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 2 6 + 1702 114 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 2 7 + 1703 114 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 2 8 + 1704 114 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 2 9 + 1705 114 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 2 10 + 1706 114 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 2 11 + 1707 114 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 2 12 + 1708 114 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 2 13 + 1709 114 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 2 14 + 1710 114 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 2 15 + 1711 115 1 Fe 1 4 0 0 1 F s 6.001 2 2 2 1 + 1712 115 1 Fe 2 4 0 0 2 F s 5.853 2 2 2 2 + 1713 115 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 2 3 + 1714 115 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 2 4 + 1715 115 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 2 5 + 1716 115 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 2 6 + 1717 115 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 2 7 + 1718 115 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 2 8 + 1719 115 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 2 9 + 1720 115 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 2 10 + 1721 115 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 2 11 + 1722 115 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 2 12 + 1723 115 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 2 13 + 1724 115 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 2 14 + 1725 115 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 2 15 + 1726 116 1 Fe 1 4 0 0 1 F s 6.001 3 2 2 1 + 1727 116 1 Fe 2 4 0 0 2 F s 5.853 3 2 2 2 + 1728 116 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 2 3 + 1729 116 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 2 4 + 1730 116 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 2 5 + 1731 116 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 2 6 + 1732 116 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 2 7 + 1733 116 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 2 8 + 1734 116 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 2 9 + 1735 116 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 2 10 + 1736 116 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 2 11 + 1737 116 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 2 12 + 1738 116 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 2 13 + 1739 116 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 2 14 + 1740 116 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 2 15 + 1741 117 1 Fe 1 4 0 0 1 F s 6.001 -3 2 2 1 + 1742 117 1 Fe 2 4 0 0 2 F s 5.853 -3 2 2 2 + 1743 117 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 2 3 + 1744 117 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 2 4 + 1745 117 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 2 5 + 1746 117 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 2 6 + 1747 117 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 2 7 + 1748 117 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 2 8 + 1749 117 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 2 9 + 1750 117 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 2 10 + 1751 117 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 2 11 + 1752 117 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 2 12 + 1753 117 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 2 13 + 1754 117 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 2 14 + 1755 117 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 2 15 + 1756 118 1 Fe 1 4 0 0 1 F s 6.001 -2 2 2 1 + 1757 118 1 Fe 2 4 0 0 2 F s 5.853 -2 2 2 2 + 1758 118 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 2 3 + 1759 118 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 2 4 + 1760 118 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 2 5 + 1761 118 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 2 6 + 1762 118 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 2 7 + 1763 118 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 2 8 + 1764 118 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 2 9 + 1765 118 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 2 10 + 1766 118 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 2 11 + 1767 118 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 2 12 + 1768 118 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 2 13 + 1769 118 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 2 14 + 1770 118 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 2 15 + 1771 119 1 Fe 1 4 0 0 1 F s 6.001 -1 2 2 1 + 1772 119 1 Fe 2 4 0 0 2 F s 5.853 -1 2 2 2 + 1773 119 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 2 3 + 1774 119 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 2 4 + 1775 119 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 2 5 + 1776 119 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 2 6 + 1777 119 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 2 7 + 1778 119 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 2 8 + 1779 119 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 2 9 + 1780 119 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 2 10 + 1781 119 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 2 11 + 1782 119 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 2 12 + 1783 119 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 2 13 + 1784 119 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 2 14 + 1785 119 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 2 15 + 1786 120 1 Fe 1 4 0 0 1 F s 6.001 0 3 2 1 + 1787 120 1 Fe 2 4 0 0 2 F s 5.853 0 3 2 2 + 1788 120 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 2 3 + 1789 120 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 2 4 + 1790 120 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 2 5 + 1791 120 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 2 6 + 1792 120 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 2 7 + 1793 120 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 2 8 + 1794 120 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 2 9 + 1795 120 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 2 10 + 1796 120 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 2 11 + 1797 120 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 2 12 + 1798 120 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 2 13 + 1799 120 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 2 14 + 1800 120 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 2 15 + 1801 121 1 Fe 1 4 0 0 1 F s 6.001 1 3 2 1 + 1802 121 1 Fe 2 4 0 0 2 F s 5.853 1 3 2 2 + 1803 121 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 2 3 + 1804 121 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 2 4 + 1805 121 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 2 5 + 1806 121 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 2 6 + 1807 121 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 2 7 + 1808 121 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 2 8 + 1809 121 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 2 9 + 1810 121 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 2 10 + 1811 121 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 2 11 + 1812 121 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 2 12 + 1813 121 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 2 13 + 1814 121 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 2 14 + 1815 121 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 2 15 + 1816 122 1 Fe 1 4 0 0 1 F s 6.001 2 3 2 1 + 1817 122 1 Fe 2 4 0 0 2 F s 5.853 2 3 2 2 + 1818 122 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 2 3 + 1819 122 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 2 4 + 1820 122 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 2 5 + 1821 122 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 2 6 + 1822 122 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 2 7 + 1823 122 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 2 8 + 1824 122 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 2 9 + 1825 122 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 2 10 + 1826 122 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 2 11 + 1827 122 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 2 12 + 1828 122 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 2 13 + 1829 122 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 2 14 + 1830 122 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 2 15 + 1831 123 1 Fe 1 4 0 0 1 F s 6.001 3 3 2 1 + 1832 123 1 Fe 2 4 0 0 2 F s 5.853 3 3 2 2 + 1833 123 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 2 3 + 1834 123 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 2 4 + 1835 123 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 2 5 + 1836 123 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 2 6 + 1837 123 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 2 7 + 1838 123 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 2 8 + 1839 123 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 2 9 + 1840 123 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 2 10 + 1841 123 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 2 11 + 1842 123 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 2 12 + 1843 123 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 2 13 + 1844 123 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 2 14 + 1845 123 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 2 15 + 1846 124 1 Fe 1 4 0 0 1 F s 6.001 -3 3 2 1 + 1847 124 1 Fe 2 4 0 0 2 F s 5.853 -3 3 2 2 + 1848 124 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 2 3 + 1849 124 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 2 4 + 1850 124 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 2 5 + 1851 124 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 2 6 + 1852 124 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 2 7 + 1853 124 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 2 8 + 1854 124 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 2 9 + 1855 124 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 2 10 + 1856 124 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 2 11 + 1857 124 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 2 12 + 1858 124 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 2 13 + 1859 124 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 2 14 + 1860 124 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 2 15 + 1861 125 1 Fe 1 4 0 0 1 F s 6.001 -2 3 2 1 + 1862 125 1 Fe 2 4 0 0 2 F s 5.853 -2 3 2 2 + 1863 125 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 2 3 + 1864 125 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 2 4 + 1865 125 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 2 5 + 1866 125 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 2 6 + 1867 125 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 2 7 + 1868 125 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 2 8 + 1869 125 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 2 9 + 1870 125 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 2 10 + 1871 125 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 2 11 + 1872 125 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 2 12 + 1873 125 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 2 13 + 1874 125 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 2 14 + 1875 125 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 2 15 + 1876 126 1 Fe 1 4 0 0 1 F s 6.001 -1 3 2 1 + 1877 126 1 Fe 2 4 0 0 2 F s 5.853 -1 3 2 2 + 1878 126 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 2 3 + 1879 126 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 2 4 + 1880 126 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 2 5 + 1881 126 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 2 6 + 1882 126 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 2 7 + 1883 126 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 2 8 + 1884 126 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 2 9 + 1885 126 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 2 10 + 1886 126 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 2 11 + 1887 126 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 2 12 + 1888 126 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 2 13 + 1889 126 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 2 14 + 1890 126 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 2 15 + 1891 127 1 Fe 1 4 0 0 1 F s 6.001 0 -3 2 1 + 1892 127 1 Fe 2 4 0 0 2 F s 5.853 0 -3 2 2 + 1893 127 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 2 3 + 1894 127 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 2 4 + 1895 127 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 2 5 + 1896 127 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 2 6 + 1897 127 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 2 7 + 1898 127 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 2 8 + 1899 127 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 2 9 + 1900 127 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 2 10 + 1901 127 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 2 11 + 1902 127 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 2 12 + 1903 127 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 2 13 + 1904 127 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 2 14 + 1905 127 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 2 15 + 1906 128 1 Fe 1 4 0 0 1 F s 6.001 1 -3 2 1 + 1907 128 1 Fe 2 4 0 0 2 F s 5.853 1 -3 2 2 + 1908 128 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 2 3 + 1909 128 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 2 4 + 1910 128 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 2 5 + 1911 128 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 2 6 + 1912 128 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 2 7 + 1913 128 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 2 8 + 1914 128 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 2 9 + 1915 128 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 2 10 + 1916 128 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 2 11 + 1917 128 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 2 12 + 1918 128 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 2 13 + 1919 128 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 2 14 + 1920 128 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 2 15 + 1921 129 1 Fe 1 4 0 0 1 F s 6.001 2 -3 2 1 + 1922 129 1 Fe 2 4 0 0 2 F s 5.853 2 -3 2 2 + 1923 129 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 2 3 + 1924 129 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 2 4 + 1925 129 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 2 5 + 1926 129 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 2 6 + 1927 129 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 2 7 + 1928 129 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 2 8 + 1929 129 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 2 9 + 1930 129 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 2 10 + 1931 129 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 2 11 + 1932 129 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 2 12 + 1933 129 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 2 13 + 1934 129 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 2 14 + 1935 129 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 2 15 + 1936 130 1 Fe 1 4 0 0 1 F s 6.001 3 -3 2 1 + 1937 130 1 Fe 2 4 0 0 2 F s 5.853 3 -3 2 2 + 1938 130 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 2 3 + 1939 130 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 2 4 + 1940 130 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 2 5 + 1941 130 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 2 6 + 1942 130 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 2 7 + 1943 130 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 2 8 + 1944 130 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 2 9 + 1945 130 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 2 10 + 1946 130 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 2 11 + 1947 130 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 2 12 + 1948 130 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 2 13 + 1949 130 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 2 14 + 1950 130 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 2 15 + 1951 131 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 2 1 + 1952 131 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 2 2 + 1953 131 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 2 3 + 1954 131 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 2 4 + 1955 131 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 2 5 + 1956 131 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 2 6 + 1957 131 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 2 7 + 1958 131 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 2 8 + 1959 131 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 2 9 + 1960 131 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 2 10 + 1961 131 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 2 11 + 1962 131 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 2 12 + 1963 131 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 2 13 + 1964 131 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 2 14 + 1965 131 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 2 15 + 1966 132 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 2 1 + 1967 132 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 2 2 + 1968 132 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 2 3 + 1969 132 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 2 4 + 1970 132 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 2 5 + 1971 132 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 2 6 + 1972 132 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 2 7 + 1973 132 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 2 8 + 1974 132 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 2 9 + 1975 132 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 2 10 + 1976 132 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 2 11 + 1977 132 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 2 12 + 1978 132 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 2 13 + 1979 132 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 2 14 + 1980 132 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 2 15 + 1981 133 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 2 1 + 1982 133 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 2 2 + 1983 133 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 2 3 + 1984 133 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 2 4 + 1985 133 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 2 5 + 1986 133 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 2 6 + 1987 133 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 2 7 + 1988 133 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 2 8 + 1989 133 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 2 9 + 1990 133 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 2 10 + 1991 133 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 2 11 + 1992 133 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 2 12 + 1993 133 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 2 13 + 1994 133 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 2 14 + 1995 133 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 2 15 + 1996 134 1 Fe 1 4 0 0 1 F s 6.001 0 -2 2 1 + 1997 134 1 Fe 2 4 0 0 2 F s 5.853 0 -2 2 2 + 1998 134 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 2 3 + 1999 134 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 2 4 + 2000 134 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 2 5 + 2001 134 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 2 6 + 2002 134 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 2 7 + 2003 134 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 2 8 + 2004 134 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 2 9 + 2005 134 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 2 10 + 2006 134 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 2 11 + 2007 134 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 2 12 + 2008 134 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 2 13 + 2009 134 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 2 14 + 2010 134 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 2 15 + 2011 135 1 Fe 1 4 0 0 1 F s 6.001 1 -2 2 1 + 2012 135 1 Fe 2 4 0 0 2 F s 5.853 1 -2 2 2 + 2013 135 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 2 3 + 2014 135 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 2 4 + 2015 135 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 2 5 + 2016 135 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 2 6 + 2017 135 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 2 7 + 2018 135 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 2 8 + 2019 135 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 2 9 + 2020 135 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 2 10 + 2021 135 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 2 11 + 2022 135 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 2 12 + 2023 135 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 2 13 + 2024 135 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 2 14 + 2025 135 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 2 15 + 2026 136 1 Fe 1 4 0 0 1 F s 6.001 2 -2 2 1 + 2027 136 1 Fe 2 4 0 0 2 F s 5.853 2 -2 2 2 + 2028 136 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 2 3 + 2029 136 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 2 4 + 2030 136 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 2 5 + 2031 136 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 2 6 + 2032 136 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 2 7 + 2033 136 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 2 8 + 2034 136 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 2 9 + 2035 136 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 2 10 + 2036 136 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 2 11 + 2037 136 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 2 12 + 2038 136 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 2 13 + 2039 136 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 2 14 + 2040 136 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 2 15 + 2041 137 1 Fe 1 4 0 0 1 F s 6.001 3 -2 2 1 + 2042 137 1 Fe 2 4 0 0 2 F s 5.853 3 -2 2 2 + 2043 137 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 2 3 + 2044 137 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 2 4 + 2045 137 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 2 5 + 2046 137 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 2 6 + 2047 137 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 2 7 + 2048 137 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 2 8 + 2049 137 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 2 9 + 2050 137 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 2 10 + 2051 137 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 2 11 + 2052 137 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 2 12 + 2053 137 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 2 13 + 2054 137 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 2 14 + 2055 137 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 2 15 + 2056 138 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 2 1 + 2057 138 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 2 2 + 2058 138 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 2 3 + 2059 138 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 2 4 + 2060 138 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 2 5 + 2061 138 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 2 6 + 2062 138 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 2 7 + 2063 138 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 2 8 + 2064 138 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 2 9 + 2065 138 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 2 10 + 2066 138 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 2 11 + 2067 138 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 2 12 + 2068 138 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 2 13 + 2069 138 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 2 14 + 2070 138 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 2 15 + 2071 139 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 2 1 + 2072 139 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 2 2 + 2073 139 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 2 3 + 2074 139 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 2 4 + 2075 139 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 2 5 + 2076 139 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 2 6 + 2077 139 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 2 7 + 2078 139 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 2 8 + 2079 139 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 2 9 + 2080 139 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 2 10 + 2081 139 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 2 11 + 2082 139 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 2 12 + 2083 139 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 2 13 + 2084 139 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 2 14 + 2085 139 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 2 15 + 2086 140 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 2 1 + 2087 140 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 2 2 + 2088 140 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 2 3 + 2089 140 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 2 4 + 2090 140 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 2 5 + 2091 140 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 2 6 + 2092 140 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 2 7 + 2093 140 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 2 8 + 2094 140 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 2 9 + 2095 140 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 2 10 + 2096 140 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 2 11 + 2097 140 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 2 12 + 2098 140 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 2 13 + 2099 140 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 2 14 + 2100 140 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 2 15 + 2101 141 1 Fe 1 4 0 0 1 F s 6.001 0 -1 2 1 + 2102 141 1 Fe 2 4 0 0 2 F s 5.853 0 -1 2 2 + 2103 141 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 2 3 + 2104 141 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 2 4 + 2105 141 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 2 5 + 2106 141 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 2 6 + 2107 141 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 2 7 + 2108 141 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 2 8 + 2109 141 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 2 9 + 2110 141 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 2 10 + 2111 141 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 2 11 + 2112 141 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 2 12 + 2113 141 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 2 13 + 2114 141 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 2 14 + 2115 141 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 2 15 + 2116 142 1 Fe 1 4 0 0 1 F s 6.001 1 -1 2 1 + 2117 142 1 Fe 2 4 0 0 2 F s 5.853 1 -1 2 2 + 2118 142 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 2 3 + 2119 142 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 2 4 + 2120 142 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 2 5 + 2121 142 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 2 6 + 2122 142 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 2 7 + 2123 142 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 2 8 + 2124 142 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 2 9 + 2125 142 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 2 10 + 2126 142 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 2 11 + 2127 142 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 2 12 + 2128 142 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 2 13 + 2129 142 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 2 14 + 2130 142 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 2 15 + 2131 143 1 Fe 1 4 0 0 1 F s 6.001 2 -1 2 1 + 2132 143 1 Fe 2 4 0 0 2 F s 5.853 2 -1 2 2 + 2133 143 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 2 3 + 2134 143 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 2 4 + 2135 143 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 2 5 + 2136 143 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 2 6 + 2137 143 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 2 7 + 2138 143 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 2 8 + 2139 143 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 2 9 + 2140 143 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 2 10 + 2141 143 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 2 11 + 2142 143 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 2 12 + 2143 143 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 2 13 + 2144 143 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 2 14 + 2145 143 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 2 15 + 2146 144 1 Fe 1 4 0 0 1 F s 6.001 3 -1 2 1 + 2147 144 1 Fe 2 4 0 0 2 F s 5.853 3 -1 2 2 + 2148 144 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 2 3 + 2149 144 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 2 4 + 2150 144 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 2 5 + 2151 144 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 2 6 + 2152 144 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 2 7 + 2153 144 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 2 8 + 2154 144 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 2 9 + 2155 144 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 2 10 + 2156 144 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 2 11 + 2157 144 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 2 12 + 2158 144 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 2 13 + 2159 144 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 2 14 + 2160 144 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 2 15 + 2161 145 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 2 1 + 2162 145 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 2 2 + 2163 145 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 2 3 + 2164 145 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 2 4 + 2165 145 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 2 5 + 2166 145 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 2 6 + 2167 145 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 2 7 + 2168 145 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 2 8 + 2169 145 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 2 9 + 2170 145 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 2 10 + 2171 145 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 2 11 + 2172 145 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 2 12 + 2173 145 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 2 13 + 2174 145 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 2 14 + 2175 145 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 2 15 + 2176 146 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 2 1 + 2177 146 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 2 2 + 2178 146 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 2 3 + 2179 146 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 2 4 + 2180 146 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 2 5 + 2181 146 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 2 6 + 2182 146 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 2 7 + 2183 146 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 2 8 + 2184 146 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 2 9 + 2185 146 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 2 10 + 2186 146 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 2 11 + 2187 146 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 2 12 + 2188 146 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 2 13 + 2189 146 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 2 14 + 2190 146 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 2 15 + 2191 147 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 2 1 + 2192 147 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 2 2 + 2193 147 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 2 3 + 2194 147 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 2 4 + 2195 147 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 2 5 + 2196 147 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 2 6 + 2197 147 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 2 7 + 2198 147 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 2 8 + 2199 147 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 2 9 + 2200 147 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 2 10 + 2201 147 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 2 11 + 2202 147 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 2 12 + 2203 147 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 2 13 + 2204 147 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 2 14 + 2205 147 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 2 15 + 2206 148 1 Fe 1 4 0 0 1 F s 6.001 0 0 3 1 + 2207 148 1 Fe 2 4 0 0 2 F s 5.853 0 0 3 2 + 2208 148 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 3 3 + 2209 148 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 3 4 + 2210 148 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 3 5 + 2211 148 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 3 6 + 2212 148 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 3 7 + 2213 148 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 3 8 + 2214 148 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 3 9 + 2215 148 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 3 10 + 2216 148 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 3 11 + 2217 148 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 3 12 + 2218 148 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 3 13 + 2219 148 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 3 14 + 2220 148 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 3 15 + 2221 149 1 Fe 1 4 0 0 1 F s 6.001 1 0 3 1 + 2222 149 1 Fe 2 4 0 0 2 F s 5.853 1 0 3 2 + 2223 149 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 3 3 + 2224 149 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 3 4 + 2225 149 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 3 5 + 2226 149 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 3 6 + 2227 149 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 3 7 + 2228 149 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 3 8 + 2229 149 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 3 9 + 2230 149 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 3 10 + 2231 149 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 3 11 + 2232 149 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 3 12 + 2233 149 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 3 13 + 2234 149 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 3 14 + 2235 149 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 3 15 + 2236 150 1 Fe 1 4 0 0 1 F s 6.001 2 0 3 1 + 2237 150 1 Fe 2 4 0 0 2 F s 5.853 2 0 3 2 + 2238 150 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 3 3 + 2239 150 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 3 4 + 2240 150 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 3 5 + 2241 150 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 3 6 + 2242 150 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 3 7 + 2243 150 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 3 8 + 2244 150 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 3 9 + 2245 150 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 3 10 + 2246 150 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 3 11 + 2247 150 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 3 12 + 2248 150 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 3 13 + 2249 150 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 3 14 + 2250 150 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 3 15 + 2251 151 1 Fe 1 4 0 0 1 F s 6.001 3 0 3 1 + 2252 151 1 Fe 2 4 0 0 2 F s 5.853 3 0 3 2 + 2253 151 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 3 3 + 2254 151 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 3 4 + 2255 151 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 3 5 + 2256 151 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 3 6 + 2257 151 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 3 7 + 2258 151 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 3 8 + 2259 151 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 3 9 + 2260 151 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 3 10 + 2261 151 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 3 11 + 2262 151 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 3 12 + 2263 151 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 3 13 + 2264 151 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 3 14 + 2265 151 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 3 15 + 2266 152 1 Fe 1 4 0 0 1 F s 6.001 -3 0 3 1 + 2267 152 1 Fe 2 4 0 0 2 F s 5.853 -3 0 3 2 + 2268 152 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 3 3 + 2269 152 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 3 4 + 2270 152 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 3 5 + 2271 152 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 3 6 + 2272 152 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 3 7 + 2273 152 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 3 8 + 2274 152 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 3 9 + 2275 152 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 3 10 + 2276 152 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 3 11 + 2277 152 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 3 12 + 2278 152 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 3 13 + 2279 152 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 3 14 + 2280 152 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 3 15 + 2281 153 1 Fe 1 4 0 0 1 F s 6.001 -2 0 3 1 + 2282 153 1 Fe 2 4 0 0 2 F s 5.853 -2 0 3 2 + 2283 153 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 3 3 + 2284 153 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 3 4 + 2285 153 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 3 5 + 2286 153 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 3 6 + 2287 153 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 3 7 + 2288 153 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 3 8 + 2289 153 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 3 9 + 2290 153 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 3 10 + 2291 153 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 3 11 + 2292 153 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 3 12 + 2293 153 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 3 13 + 2294 153 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 3 14 + 2295 153 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 3 15 + 2296 154 1 Fe 1 4 0 0 1 F s 6.001 -1 0 3 1 + 2297 154 1 Fe 2 4 0 0 2 F s 5.853 -1 0 3 2 + 2298 154 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 3 3 + 2299 154 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 3 4 + 2300 154 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 3 5 + 2301 154 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 3 6 + 2302 154 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 3 7 + 2303 154 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 3 8 + 2304 154 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 3 9 + 2305 154 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 3 10 + 2306 154 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 3 11 + 2307 154 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 3 12 + 2308 154 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 3 13 + 2309 154 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 3 14 + 2310 154 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 3 15 + 2311 155 1 Fe 1 4 0 0 1 F s 6.001 0 1 3 1 + 2312 155 1 Fe 2 4 0 0 2 F s 5.853 0 1 3 2 + 2313 155 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 3 3 + 2314 155 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 3 4 + 2315 155 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 3 5 + 2316 155 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 3 6 + 2317 155 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 3 7 + 2318 155 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 3 8 + 2319 155 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 3 9 + 2320 155 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 3 10 + 2321 155 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 3 11 + 2322 155 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 3 12 + 2323 155 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 3 13 + 2324 155 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 3 14 + 2325 155 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 3 15 + 2326 156 1 Fe 1 4 0 0 1 F s 6.001 1 1 3 1 + 2327 156 1 Fe 2 4 0 0 2 F s 5.853 1 1 3 2 + 2328 156 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 3 3 + 2329 156 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 3 4 + 2330 156 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 3 5 + 2331 156 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 3 6 + 2332 156 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 3 7 + 2333 156 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 3 8 + 2334 156 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 3 9 + 2335 156 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 3 10 + 2336 156 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 3 11 + 2337 156 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 3 12 + 2338 156 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 3 13 + 2339 156 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 3 14 + 2340 156 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 3 15 + 2341 157 1 Fe 1 4 0 0 1 F s 6.001 2 1 3 1 + 2342 157 1 Fe 2 4 0 0 2 F s 5.853 2 1 3 2 + 2343 157 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 3 3 + 2344 157 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 3 4 + 2345 157 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 3 5 + 2346 157 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 3 6 + 2347 157 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 3 7 + 2348 157 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 3 8 + 2349 157 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 3 9 + 2350 157 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 3 10 + 2351 157 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 3 11 + 2352 157 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 3 12 + 2353 157 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 3 13 + 2354 157 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 3 14 + 2355 157 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 3 15 + 2356 158 1 Fe 1 4 0 0 1 F s 6.001 3 1 3 1 + 2357 158 1 Fe 2 4 0 0 2 F s 5.853 3 1 3 2 + 2358 158 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 3 3 + 2359 158 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 3 4 + 2360 158 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 3 5 + 2361 158 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 3 6 + 2362 158 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 3 7 + 2363 158 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 3 8 + 2364 158 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 3 9 + 2365 158 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 3 10 + 2366 158 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 3 11 + 2367 158 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 3 12 + 2368 158 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 3 13 + 2369 158 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 3 14 + 2370 158 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 3 15 + 2371 159 1 Fe 1 4 0 0 1 F s 6.001 -3 1 3 1 + 2372 159 1 Fe 2 4 0 0 2 F s 5.853 -3 1 3 2 + 2373 159 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 3 3 + 2374 159 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 3 4 + 2375 159 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 3 5 + 2376 159 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 3 6 + 2377 159 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 3 7 + 2378 159 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 3 8 + 2379 159 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 3 9 + 2380 159 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 3 10 + 2381 159 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 3 11 + 2382 159 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 3 12 + 2383 159 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 3 13 + 2384 159 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 3 14 + 2385 159 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 3 15 + 2386 160 1 Fe 1 4 0 0 1 F s 6.001 -2 1 3 1 + 2387 160 1 Fe 2 4 0 0 2 F s 5.853 -2 1 3 2 + 2388 160 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 3 3 + 2389 160 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 3 4 + 2390 160 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 3 5 + 2391 160 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 3 6 + 2392 160 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 3 7 + 2393 160 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 3 8 + 2394 160 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 3 9 + 2395 160 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 3 10 + 2396 160 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 3 11 + 2397 160 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 3 12 + 2398 160 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 3 13 + 2399 160 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 3 14 + 2400 160 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 3 15 + 2401 161 1 Fe 1 4 0 0 1 F s 6.001 -1 1 3 1 + 2402 161 1 Fe 2 4 0 0 2 F s 5.853 -1 1 3 2 + 2403 161 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 3 3 + 2404 161 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 3 4 + 2405 161 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 3 5 + 2406 161 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 3 6 + 2407 161 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 3 7 + 2408 161 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 3 8 + 2409 161 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 3 9 + 2410 161 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 3 10 + 2411 161 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 3 11 + 2412 161 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 3 12 + 2413 161 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 3 13 + 2414 161 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 3 14 + 2415 161 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 3 15 + 2416 162 1 Fe 1 4 0 0 1 F s 6.001 0 2 3 1 + 2417 162 1 Fe 2 4 0 0 2 F s 5.853 0 2 3 2 + 2418 162 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 3 3 + 2419 162 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 3 4 + 2420 162 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 3 5 + 2421 162 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 3 6 + 2422 162 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 3 7 + 2423 162 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 3 8 + 2424 162 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 3 9 + 2425 162 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 3 10 + 2426 162 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 3 11 + 2427 162 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 3 12 + 2428 162 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 3 13 + 2429 162 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 3 14 + 2430 162 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 3 15 + 2431 163 1 Fe 1 4 0 0 1 F s 6.001 1 2 3 1 + 2432 163 1 Fe 2 4 0 0 2 F s 5.853 1 2 3 2 + 2433 163 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 3 3 + 2434 163 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 3 4 + 2435 163 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 3 5 + 2436 163 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 3 6 + 2437 163 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 3 7 + 2438 163 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 3 8 + 2439 163 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 3 9 + 2440 163 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 3 10 + 2441 163 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 3 11 + 2442 163 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 3 12 + 2443 163 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 3 13 + 2444 163 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 3 14 + 2445 163 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 3 15 + 2446 164 1 Fe 1 4 0 0 1 F s 6.001 2 2 3 1 + 2447 164 1 Fe 2 4 0 0 2 F s 5.853 2 2 3 2 + 2448 164 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 3 3 + 2449 164 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 3 4 + 2450 164 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 3 5 + 2451 164 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 3 6 + 2452 164 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 3 7 + 2453 164 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 3 8 + 2454 164 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 3 9 + 2455 164 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 3 10 + 2456 164 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 3 11 + 2457 164 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 3 12 + 2458 164 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 3 13 + 2459 164 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 3 14 + 2460 164 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 3 15 + 2461 165 1 Fe 1 4 0 0 1 F s 6.001 3 2 3 1 + 2462 165 1 Fe 2 4 0 0 2 F s 5.853 3 2 3 2 + 2463 165 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 3 3 + 2464 165 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 3 4 + 2465 165 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 3 5 + 2466 165 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 3 6 + 2467 165 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 3 7 + 2468 165 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 3 8 + 2469 165 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 3 9 + 2470 165 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 3 10 + 2471 165 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 3 11 + 2472 165 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 3 12 + 2473 165 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 3 13 + 2474 165 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 3 14 + 2475 165 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 3 15 + 2476 166 1 Fe 1 4 0 0 1 F s 6.001 -3 2 3 1 + 2477 166 1 Fe 2 4 0 0 2 F s 5.853 -3 2 3 2 + 2478 166 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 3 3 + 2479 166 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 3 4 + 2480 166 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 3 5 + 2481 166 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 3 6 + 2482 166 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 3 7 + 2483 166 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 3 8 + 2484 166 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 3 9 + 2485 166 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 3 10 + 2486 166 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 3 11 + 2487 166 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 3 12 + 2488 166 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 3 13 + 2489 166 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 3 14 + 2490 166 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 3 15 + 2491 167 1 Fe 1 4 0 0 1 F s 6.001 -2 2 3 1 + 2492 167 1 Fe 2 4 0 0 2 F s 5.853 -2 2 3 2 + 2493 167 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 3 3 + 2494 167 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 3 4 + 2495 167 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 3 5 + 2496 167 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 3 6 + 2497 167 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 3 7 + 2498 167 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 3 8 + 2499 167 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 3 9 + 2500 167 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 3 10 + 2501 167 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 3 11 + 2502 167 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 3 12 + 2503 167 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 3 13 + 2504 167 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 3 14 + 2505 167 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 3 15 + 2506 168 1 Fe 1 4 0 0 1 F s 6.001 -1 2 3 1 + 2507 168 1 Fe 2 4 0 0 2 F s 5.853 -1 2 3 2 + 2508 168 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 3 3 + 2509 168 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 3 4 + 2510 168 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 3 5 + 2511 168 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 3 6 + 2512 168 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 3 7 + 2513 168 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 3 8 + 2514 168 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 3 9 + 2515 168 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 3 10 + 2516 168 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 3 11 + 2517 168 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 3 12 + 2518 168 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 3 13 + 2519 168 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 3 14 + 2520 168 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 3 15 + 2521 169 1 Fe 1 4 0 0 1 F s 6.001 0 3 3 1 + 2522 169 1 Fe 2 4 0 0 2 F s 5.853 0 3 3 2 + 2523 169 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 3 3 + 2524 169 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 3 4 + 2525 169 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 3 5 + 2526 169 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 3 6 + 2527 169 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 3 7 + 2528 169 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 3 8 + 2529 169 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 3 9 + 2530 169 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 3 10 + 2531 169 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 3 11 + 2532 169 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 3 12 + 2533 169 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 3 13 + 2534 169 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 3 14 + 2535 169 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 3 15 + 2536 170 1 Fe 1 4 0 0 1 F s 6.001 1 3 3 1 + 2537 170 1 Fe 2 4 0 0 2 F s 5.853 1 3 3 2 + 2538 170 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 3 3 + 2539 170 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 3 4 + 2540 170 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 3 5 + 2541 170 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 3 6 + 2542 170 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 3 7 + 2543 170 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 3 8 + 2544 170 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 3 9 + 2545 170 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 3 10 + 2546 170 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 3 11 + 2547 170 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 3 12 + 2548 170 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 3 13 + 2549 170 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 3 14 + 2550 170 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 3 15 + 2551 171 1 Fe 1 4 0 0 1 F s 6.001 2 3 3 1 + 2552 171 1 Fe 2 4 0 0 2 F s 5.853 2 3 3 2 + 2553 171 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 3 3 + 2554 171 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 3 4 + 2555 171 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 3 5 + 2556 171 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 3 6 + 2557 171 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 3 7 + 2558 171 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 3 8 + 2559 171 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 3 9 + 2560 171 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 3 10 + 2561 171 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 3 11 + 2562 171 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 3 12 + 2563 171 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 3 13 + 2564 171 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 3 14 + 2565 171 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 3 15 + 2566 172 1 Fe 1 4 0 0 1 F s 6.001 3 3 3 1 + 2567 172 1 Fe 2 4 0 0 2 F s 5.853 3 3 3 2 + 2568 172 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 3 3 + 2569 172 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 3 4 + 2570 172 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 3 5 + 2571 172 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 3 6 + 2572 172 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 3 7 + 2573 172 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 3 8 + 2574 172 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 3 9 + 2575 172 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 3 10 + 2576 172 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 3 11 + 2577 172 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 3 12 + 2578 172 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 3 13 + 2579 172 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 3 14 + 2580 172 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 3 15 + 2581 173 1 Fe 1 4 0 0 1 F s 6.001 -3 3 3 1 + 2582 173 1 Fe 2 4 0 0 2 F s 5.853 -3 3 3 2 + 2583 173 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 3 3 + 2584 173 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 3 4 + 2585 173 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 3 5 + 2586 173 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 3 6 + 2587 173 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 3 7 + 2588 173 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 3 8 + 2589 173 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 3 9 + 2590 173 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 3 10 + 2591 173 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 3 11 + 2592 173 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 3 12 + 2593 173 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 3 13 + 2594 173 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 3 14 + 2595 173 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 3 15 + 2596 174 1 Fe 1 4 0 0 1 F s 6.001 -2 3 3 1 + 2597 174 1 Fe 2 4 0 0 2 F s 5.853 -2 3 3 2 + 2598 174 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 3 3 + 2599 174 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 3 4 + 2600 174 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 3 5 + 2601 174 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 3 6 + 2602 174 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 3 7 + 2603 174 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 3 8 + 2604 174 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 3 9 + 2605 174 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 3 10 + 2606 174 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 3 11 + 2607 174 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 3 12 + 2608 174 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 3 13 + 2609 174 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 3 14 + 2610 174 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 3 15 + 2611 175 1 Fe 1 4 0 0 1 F s 6.001 -1 3 3 1 + 2612 175 1 Fe 2 4 0 0 2 F s 5.853 -1 3 3 2 + 2613 175 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 3 3 + 2614 175 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 3 4 + 2615 175 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 3 5 + 2616 175 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 3 6 + 2617 175 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 3 7 + 2618 175 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 3 8 + 2619 175 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 3 9 + 2620 175 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 3 10 + 2621 175 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 3 11 + 2622 175 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 3 12 + 2623 175 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 3 13 + 2624 175 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 3 14 + 2625 175 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 3 15 + 2626 176 1 Fe 1 4 0 0 1 F s 6.001 0 -3 3 1 + 2627 176 1 Fe 2 4 0 0 2 F s 5.853 0 -3 3 2 + 2628 176 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 3 3 + 2629 176 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 3 4 + 2630 176 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 3 5 + 2631 176 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 3 6 + 2632 176 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 3 7 + 2633 176 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 3 8 + 2634 176 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 3 9 + 2635 176 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 3 10 + 2636 176 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 3 11 + 2637 176 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 3 12 + 2638 176 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 3 13 + 2639 176 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 3 14 + 2640 176 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 3 15 + 2641 177 1 Fe 1 4 0 0 1 F s 6.001 1 -3 3 1 + 2642 177 1 Fe 2 4 0 0 2 F s 5.853 1 -3 3 2 + 2643 177 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 3 3 + 2644 177 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 3 4 + 2645 177 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 3 5 + 2646 177 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 3 6 + 2647 177 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 3 7 + 2648 177 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 3 8 + 2649 177 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 3 9 + 2650 177 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 3 10 + 2651 177 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 3 11 + 2652 177 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 3 12 + 2653 177 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 3 13 + 2654 177 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 3 14 + 2655 177 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 3 15 + 2656 178 1 Fe 1 4 0 0 1 F s 6.001 2 -3 3 1 + 2657 178 1 Fe 2 4 0 0 2 F s 5.853 2 -3 3 2 + 2658 178 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 3 3 + 2659 178 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 3 4 + 2660 178 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 3 5 + 2661 178 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 3 6 + 2662 178 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 3 7 + 2663 178 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 3 8 + 2664 178 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 3 9 + 2665 178 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 3 10 + 2666 178 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 3 11 + 2667 178 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 3 12 + 2668 178 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 3 13 + 2669 178 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 3 14 + 2670 178 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 3 15 + 2671 179 1 Fe 1 4 0 0 1 F s 6.001 3 -3 3 1 + 2672 179 1 Fe 2 4 0 0 2 F s 5.853 3 -3 3 2 + 2673 179 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 3 3 + 2674 179 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 3 4 + 2675 179 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 3 5 + 2676 179 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 3 6 + 2677 179 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 3 7 + 2678 179 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 3 8 + 2679 179 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 3 9 + 2680 179 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 3 10 + 2681 179 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 3 11 + 2682 179 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 3 12 + 2683 179 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 3 13 + 2684 179 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 3 14 + 2685 179 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 3 15 + 2686 180 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 3 1 + 2687 180 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 3 2 + 2688 180 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 3 3 + 2689 180 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 3 4 + 2690 180 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 3 5 + 2691 180 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 3 6 + 2692 180 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 3 7 + 2693 180 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 3 8 + 2694 180 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 3 9 + 2695 180 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 3 10 + 2696 180 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 3 11 + 2697 180 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 3 12 + 2698 180 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 3 13 + 2699 180 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 3 14 + 2700 180 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 3 15 + 2701 181 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 3 1 + 2702 181 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 3 2 + 2703 181 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 3 3 + 2704 181 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 3 4 + 2705 181 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 3 5 + 2706 181 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 3 6 + 2707 181 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 3 7 + 2708 181 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 3 8 + 2709 181 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 3 9 + 2710 181 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 3 10 + 2711 181 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 3 11 + 2712 181 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 3 12 + 2713 181 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 3 13 + 2714 181 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 3 14 + 2715 181 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 3 15 + 2716 182 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 3 1 + 2717 182 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 3 2 + 2718 182 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 3 3 + 2719 182 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 3 4 + 2720 182 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 3 5 + 2721 182 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 3 6 + 2722 182 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 3 7 + 2723 182 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 3 8 + 2724 182 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 3 9 + 2725 182 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 3 10 + 2726 182 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 3 11 + 2727 182 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 3 12 + 2728 182 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 3 13 + 2729 182 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 3 14 + 2730 182 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 3 15 + 2731 183 1 Fe 1 4 0 0 1 F s 6.001 0 -2 3 1 + 2732 183 1 Fe 2 4 0 0 2 F s 5.853 0 -2 3 2 + 2733 183 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 3 3 + 2734 183 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 3 4 + 2735 183 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 3 5 + 2736 183 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 3 6 + 2737 183 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 3 7 + 2738 183 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 3 8 + 2739 183 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 3 9 + 2740 183 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 3 10 + 2741 183 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 3 11 + 2742 183 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 3 12 + 2743 183 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 3 13 + 2744 183 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 3 14 + 2745 183 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 3 15 + 2746 184 1 Fe 1 4 0 0 1 F s 6.001 1 -2 3 1 + 2747 184 1 Fe 2 4 0 0 2 F s 5.853 1 -2 3 2 + 2748 184 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 3 3 + 2749 184 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 3 4 + 2750 184 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 3 5 + 2751 184 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 3 6 + 2752 184 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 3 7 + 2753 184 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 3 8 + 2754 184 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 3 9 + 2755 184 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 3 10 + 2756 184 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 3 11 + 2757 184 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 3 12 + 2758 184 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 3 13 + 2759 184 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 3 14 + 2760 184 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 3 15 + 2761 185 1 Fe 1 4 0 0 1 F s 6.001 2 -2 3 1 + 2762 185 1 Fe 2 4 0 0 2 F s 5.853 2 -2 3 2 + 2763 185 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 3 3 + 2764 185 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 3 4 + 2765 185 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 3 5 + 2766 185 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 3 6 + 2767 185 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 3 7 + 2768 185 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 3 8 + 2769 185 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 3 9 + 2770 185 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 3 10 + 2771 185 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 3 11 + 2772 185 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 3 12 + 2773 185 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 3 13 + 2774 185 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 3 14 + 2775 185 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 3 15 + 2776 186 1 Fe 1 4 0 0 1 F s 6.001 3 -2 3 1 + 2777 186 1 Fe 2 4 0 0 2 F s 5.853 3 -2 3 2 + 2778 186 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 3 3 + 2779 186 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 3 4 + 2780 186 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 3 5 + 2781 186 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 3 6 + 2782 186 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 3 7 + 2783 186 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 3 8 + 2784 186 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 3 9 + 2785 186 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 3 10 + 2786 186 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 3 11 + 2787 186 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 3 12 + 2788 186 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 3 13 + 2789 186 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 3 14 + 2790 186 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 3 15 + 2791 187 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 3 1 + 2792 187 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 3 2 + 2793 187 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 3 3 + 2794 187 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 3 4 + 2795 187 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 3 5 + 2796 187 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 3 6 + 2797 187 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 3 7 + 2798 187 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 3 8 + 2799 187 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 3 9 + 2800 187 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 3 10 + 2801 187 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 3 11 + 2802 187 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 3 12 + 2803 187 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 3 13 + 2804 187 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 3 14 + 2805 187 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 3 15 + 2806 188 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 3 1 + 2807 188 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 3 2 + 2808 188 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 3 3 + 2809 188 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 3 4 + 2810 188 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 3 5 + 2811 188 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 3 6 + 2812 188 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 3 7 + 2813 188 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 3 8 + 2814 188 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 3 9 + 2815 188 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 3 10 + 2816 188 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 3 11 + 2817 188 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 3 12 + 2818 188 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 3 13 + 2819 188 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 3 14 + 2820 188 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 3 15 + 2821 189 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 3 1 + 2822 189 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 3 2 + 2823 189 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 3 3 + 2824 189 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 3 4 + 2825 189 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 3 5 + 2826 189 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 3 6 + 2827 189 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 3 7 + 2828 189 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 3 8 + 2829 189 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 3 9 + 2830 189 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 3 10 + 2831 189 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 3 11 + 2832 189 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 3 12 + 2833 189 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 3 13 + 2834 189 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 3 14 + 2835 189 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 3 15 + 2836 190 1 Fe 1 4 0 0 1 F s 6.001 0 -1 3 1 + 2837 190 1 Fe 2 4 0 0 2 F s 5.853 0 -1 3 2 + 2838 190 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 3 3 + 2839 190 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 3 4 + 2840 190 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 3 5 + 2841 190 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 3 6 + 2842 190 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 3 7 + 2843 190 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 3 8 + 2844 190 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 3 9 + 2845 190 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 3 10 + 2846 190 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 3 11 + 2847 190 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 3 12 + 2848 190 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 3 13 + 2849 190 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 3 14 + 2850 190 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 3 15 + 2851 191 1 Fe 1 4 0 0 1 F s 6.001 1 -1 3 1 + 2852 191 1 Fe 2 4 0 0 2 F s 5.853 1 -1 3 2 + 2853 191 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 3 3 + 2854 191 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 3 4 + 2855 191 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 3 5 + 2856 191 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 3 6 + 2857 191 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 3 7 + 2858 191 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 3 8 + 2859 191 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 3 9 + 2860 191 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 3 10 + 2861 191 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 3 11 + 2862 191 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 3 12 + 2863 191 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 3 13 + 2864 191 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 3 14 + 2865 191 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 3 15 + 2866 192 1 Fe 1 4 0 0 1 F s 6.001 2 -1 3 1 + 2867 192 1 Fe 2 4 0 0 2 F s 5.853 2 -1 3 2 + 2868 192 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 3 3 + 2869 192 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 3 4 + 2870 192 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 3 5 + 2871 192 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 3 6 + 2872 192 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 3 7 + 2873 192 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 3 8 + 2874 192 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 3 9 + 2875 192 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 3 10 + 2876 192 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 3 11 + 2877 192 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 3 12 + 2878 192 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 3 13 + 2879 192 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 3 14 + 2880 192 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 3 15 + 2881 193 1 Fe 1 4 0 0 1 F s 6.001 3 -1 3 1 + 2882 193 1 Fe 2 4 0 0 2 F s 5.853 3 -1 3 2 + 2883 193 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 3 3 + 2884 193 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 3 4 + 2885 193 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 3 5 + 2886 193 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 3 6 + 2887 193 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 3 7 + 2888 193 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 3 8 + 2889 193 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 3 9 + 2890 193 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 3 10 + 2891 193 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 3 11 + 2892 193 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 3 12 + 2893 193 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 3 13 + 2894 193 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 3 14 + 2895 193 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 3 15 + 2896 194 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 3 1 + 2897 194 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 3 2 + 2898 194 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 3 3 + 2899 194 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 3 4 + 2900 194 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 3 5 + 2901 194 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 3 6 + 2902 194 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 3 7 + 2903 194 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 3 8 + 2904 194 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 3 9 + 2905 194 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 3 10 + 2906 194 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 3 11 + 2907 194 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 3 12 + 2908 194 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 3 13 + 2909 194 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 3 14 + 2910 194 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 3 15 + 2911 195 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 3 1 + 2912 195 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 3 2 + 2913 195 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 3 3 + 2914 195 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 3 4 + 2915 195 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 3 5 + 2916 195 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 3 6 + 2917 195 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 3 7 + 2918 195 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 3 8 + 2919 195 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 3 9 + 2920 195 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 3 10 + 2921 195 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 3 11 + 2922 195 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 3 12 + 2923 195 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 3 13 + 2924 195 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 3 14 + 2925 195 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 3 15 + 2926 196 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 3 1 + 2927 196 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 3 2 + 2928 196 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 3 3 + 2929 196 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 3 4 + 2930 196 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 3 5 + 2931 196 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 3 6 + 2932 196 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 3 7 + 2933 196 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 3 8 + 2934 196 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 3 9 + 2935 196 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 3 10 + 2936 196 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 3 11 + 2937 196 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 3 12 + 2938 196 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 3 13 + 2939 196 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 3 14 + 2940 196 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 3 15 + 2941 197 1 Fe 1 4 0 0 1 F s 6.001 0 0 -3 1 + 2942 197 1 Fe 2 4 0 0 2 F s 5.853 0 0 -3 2 + 2943 197 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 -3 3 + 2944 197 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 -3 4 + 2945 197 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 -3 5 + 2946 197 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 -3 6 + 2947 197 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 -3 7 + 2948 197 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 -3 8 + 2949 197 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 -3 9 + 2950 197 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 -3 10 + 2951 197 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 -3 11 + 2952 197 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 -3 12 + 2953 197 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 -3 13 + 2954 197 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 -3 14 + 2955 197 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 -3 15 + 2956 198 1 Fe 1 4 0 0 1 F s 6.001 1 0 -3 1 + 2957 198 1 Fe 2 4 0 0 2 F s 5.853 1 0 -3 2 + 2958 198 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 -3 3 + 2959 198 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 -3 4 + 2960 198 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 -3 5 + 2961 198 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 -3 6 + 2962 198 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 -3 7 + 2963 198 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 -3 8 + 2964 198 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 -3 9 + 2965 198 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 -3 10 + 2966 198 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 -3 11 + 2967 198 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 -3 12 + 2968 198 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 -3 13 + 2969 198 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 -3 14 + 2970 198 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 -3 15 + 2971 199 1 Fe 1 4 0 0 1 F s 6.001 2 0 -3 1 + 2972 199 1 Fe 2 4 0 0 2 F s 5.853 2 0 -3 2 + 2973 199 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 -3 3 + 2974 199 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 -3 4 + 2975 199 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 -3 5 + 2976 199 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 -3 6 + 2977 199 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 -3 7 + 2978 199 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 -3 8 + 2979 199 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 -3 9 + 2980 199 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 -3 10 + 2981 199 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 -3 11 + 2982 199 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 -3 12 + 2983 199 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 -3 13 + 2984 199 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 -3 14 + 2985 199 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 -3 15 + 2986 200 1 Fe 1 4 0 0 1 F s 6.001 3 0 -3 1 + 2987 200 1 Fe 2 4 0 0 2 F s 5.853 3 0 -3 2 + 2988 200 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 -3 3 + 2989 200 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 -3 4 + 2990 200 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 -3 5 + 2991 200 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 -3 6 + 2992 200 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 -3 7 + 2993 200 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 -3 8 + 2994 200 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 -3 9 + 2995 200 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 -3 10 + 2996 200 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 -3 11 + 2997 200 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 -3 12 + 2998 200 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 -3 13 + 2999 200 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 -3 14 + 3000 200 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 -3 15 + 3001 201 1 Fe 1 4 0 0 1 F s 6.001 -3 0 -3 1 + 3002 201 1 Fe 2 4 0 0 2 F s 5.853 -3 0 -3 2 + 3003 201 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 -3 3 + 3004 201 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 -3 4 + 3005 201 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 -3 5 + 3006 201 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 -3 6 + 3007 201 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 -3 7 + 3008 201 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 -3 8 + 3009 201 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 -3 9 + 3010 201 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 -3 10 + 3011 201 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 -3 11 + 3012 201 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 -3 12 + 3013 201 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 -3 13 + 3014 201 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 -3 14 + 3015 201 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 -3 15 + 3016 202 1 Fe 1 4 0 0 1 F s 6.001 -2 0 -3 1 + 3017 202 1 Fe 2 4 0 0 2 F s 5.853 -2 0 -3 2 + 3018 202 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 -3 3 + 3019 202 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 -3 4 + 3020 202 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 -3 5 + 3021 202 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 -3 6 + 3022 202 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 -3 7 + 3023 202 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 -3 8 + 3024 202 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 -3 9 + 3025 202 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 -3 10 + 3026 202 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 -3 11 + 3027 202 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 -3 12 + 3028 202 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 -3 13 + 3029 202 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 -3 14 + 3030 202 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 -3 15 + 3031 203 1 Fe 1 4 0 0 1 F s 6.001 -1 0 -3 1 + 3032 203 1 Fe 2 4 0 0 2 F s 5.853 -1 0 -3 2 + 3033 203 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 -3 3 + 3034 203 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 -3 4 + 3035 203 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 -3 5 + 3036 203 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 -3 6 + 3037 203 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 -3 7 + 3038 203 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 -3 8 + 3039 203 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 -3 9 + 3040 203 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 -3 10 + 3041 203 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 -3 11 + 3042 203 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 -3 12 + 3043 203 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 -3 13 + 3044 203 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 -3 14 + 3045 203 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 -3 15 + 3046 204 1 Fe 1 4 0 0 1 F s 6.001 0 1 -3 1 + 3047 204 1 Fe 2 4 0 0 2 F s 5.853 0 1 -3 2 + 3048 204 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 -3 3 + 3049 204 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 -3 4 + 3050 204 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 -3 5 + 3051 204 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 -3 6 + 3052 204 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 -3 7 + 3053 204 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 -3 8 + 3054 204 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 -3 9 + 3055 204 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 -3 10 + 3056 204 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 -3 11 + 3057 204 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 -3 12 + 3058 204 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 -3 13 + 3059 204 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 -3 14 + 3060 204 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 -3 15 + 3061 205 1 Fe 1 4 0 0 1 F s 6.001 1 1 -3 1 + 3062 205 1 Fe 2 4 0 0 2 F s 5.853 1 1 -3 2 + 3063 205 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 -3 3 + 3064 205 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 -3 4 + 3065 205 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 -3 5 + 3066 205 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 -3 6 + 3067 205 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 -3 7 + 3068 205 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 -3 8 + 3069 205 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 -3 9 + 3070 205 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 -3 10 + 3071 205 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 -3 11 + 3072 205 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 -3 12 + 3073 205 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 -3 13 + 3074 205 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 -3 14 + 3075 205 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 -3 15 + 3076 206 1 Fe 1 4 0 0 1 F s 6.001 2 1 -3 1 + 3077 206 1 Fe 2 4 0 0 2 F s 5.853 2 1 -3 2 + 3078 206 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 -3 3 + 3079 206 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 -3 4 + 3080 206 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 -3 5 + 3081 206 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 -3 6 + 3082 206 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 -3 7 + 3083 206 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 -3 8 + 3084 206 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 -3 9 + 3085 206 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 -3 10 + 3086 206 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 -3 11 + 3087 206 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 -3 12 + 3088 206 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 -3 13 + 3089 206 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 -3 14 + 3090 206 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 -3 15 + 3091 207 1 Fe 1 4 0 0 1 F s 6.001 3 1 -3 1 + 3092 207 1 Fe 2 4 0 0 2 F s 5.853 3 1 -3 2 + 3093 207 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 -3 3 + 3094 207 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 -3 4 + 3095 207 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 -3 5 + 3096 207 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 -3 6 + 3097 207 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 -3 7 + 3098 207 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 -3 8 + 3099 207 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 -3 9 + 3100 207 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 -3 10 + 3101 207 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 -3 11 + 3102 207 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 -3 12 + 3103 207 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 -3 13 + 3104 207 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 -3 14 + 3105 207 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 -3 15 + 3106 208 1 Fe 1 4 0 0 1 F s 6.001 -3 1 -3 1 + 3107 208 1 Fe 2 4 0 0 2 F s 5.853 -3 1 -3 2 + 3108 208 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 -3 3 + 3109 208 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 -3 4 + 3110 208 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 -3 5 + 3111 208 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 -3 6 + 3112 208 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 -3 7 + 3113 208 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 -3 8 + 3114 208 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 -3 9 + 3115 208 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 -3 10 + 3116 208 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 -3 11 + 3117 208 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 -3 12 + 3118 208 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 -3 13 + 3119 208 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 -3 14 + 3120 208 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 -3 15 + 3121 209 1 Fe 1 4 0 0 1 F s 6.001 -2 1 -3 1 + 3122 209 1 Fe 2 4 0 0 2 F s 5.853 -2 1 -3 2 + 3123 209 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 -3 3 + 3124 209 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 -3 4 + 3125 209 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 -3 5 + 3126 209 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 -3 6 + 3127 209 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 -3 7 + 3128 209 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 -3 8 + 3129 209 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 -3 9 + 3130 209 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 -3 10 + 3131 209 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 -3 11 + 3132 209 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 -3 12 + 3133 209 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 -3 13 + 3134 209 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 -3 14 + 3135 209 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 -3 15 + 3136 210 1 Fe 1 4 0 0 1 F s 6.001 -1 1 -3 1 + 3137 210 1 Fe 2 4 0 0 2 F s 5.853 -1 1 -3 2 + 3138 210 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 -3 3 + 3139 210 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 -3 4 + 3140 210 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 -3 5 + 3141 210 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 -3 6 + 3142 210 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 -3 7 + 3143 210 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 -3 8 + 3144 210 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 -3 9 + 3145 210 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 -3 10 + 3146 210 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 -3 11 + 3147 210 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 -3 12 + 3148 210 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 -3 13 + 3149 210 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 -3 14 + 3150 210 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 -3 15 + 3151 211 1 Fe 1 4 0 0 1 F s 6.001 0 2 -3 1 + 3152 211 1 Fe 2 4 0 0 2 F s 5.853 0 2 -3 2 + 3153 211 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 -3 3 + 3154 211 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 -3 4 + 3155 211 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 -3 5 + 3156 211 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 -3 6 + 3157 211 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 -3 7 + 3158 211 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 -3 8 + 3159 211 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 -3 9 + 3160 211 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 -3 10 + 3161 211 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 -3 11 + 3162 211 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 -3 12 + 3163 211 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 -3 13 + 3164 211 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 -3 14 + 3165 211 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 -3 15 + 3166 212 1 Fe 1 4 0 0 1 F s 6.001 1 2 -3 1 + 3167 212 1 Fe 2 4 0 0 2 F s 5.853 1 2 -3 2 + 3168 212 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 -3 3 + 3169 212 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 -3 4 + 3170 212 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 -3 5 + 3171 212 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 -3 6 + 3172 212 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 -3 7 + 3173 212 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 -3 8 + 3174 212 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 -3 9 + 3175 212 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 -3 10 + 3176 212 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 -3 11 + 3177 212 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 -3 12 + 3178 212 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 -3 13 + 3179 212 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 -3 14 + 3180 212 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 -3 15 + 3181 213 1 Fe 1 4 0 0 1 F s 6.001 2 2 -3 1 + 3182 213 1 Fe 2 4 0 0 2 F s 5.853 2 2 -3 2 + 3183 213 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 -3 3 + 3184 213 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 -3 4 + 3185 213 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 -3 5 + 3186 213 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 -3 6 + 3187 213 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 -3 7 + 3188 213 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 -3 8 + 3189 213 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 -3 9 + 3190 213 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 -3 10 + 3191 213 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 -3 11 + 3192 213 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 -3 12 + 3193 213 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 -3 13 + 3194 213 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 -3 14 + 3195 213 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 -3 15 + 3196 214 1 Fe 1 4 0 0 1 F s 6.001 3 2 -3 1 + 3197 214 1 Fe 2 4 0 0 2 F s 5.853 3 2 -3 2 + 3198 214 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 -3 3 + 3199 214 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 -3 4 + 3200 214 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 -3 5 + 3201 214 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 -3 6 + 3202 214 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 -3 7 + 3203 214 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 -3 8 + 3204 214 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 -3 9 + 3205 214 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 -3 10 + 3206 214 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 -3 11 + 3207 214 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 -3 12 + 3208 214 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 -3 13 + 3209 214 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 -3 14 + 3210 214 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 -3 15 + 3211 215 1 Fe 1 4 0 0 1 F s 6.001 -3 2 -3 1 + 3212 215 1 Fe 2 4 0 0 2 F s 5.853 -3 2 -3 2 + 3213 215 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 -3 3 + 3214 215 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 -3 4 + 3215 215 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 -3 5 + 3216 215 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 -3 6 + 3217 215 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 -3 7 + 3218 215 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 -3 8 + 3219 215 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 -3 9 + 3220 215 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 -3 10 + 3221 215 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 -3 11 + 3222 215 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 -3 12 + 3223 215 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 -3 13 + 3224 215 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 -3 14 + 3225 215 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 -3 15 + 3226 216 1 Fe 1 4 0 0 1 F s 6.001 -2 2 -3 1 + 3227 216 1 Fe 2 4 0 0 2 F s 5.853 -2 2 -3 2 + 3228 216 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 -3 3 + 3229 216 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 -3 4 + 3230 216 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 -3 5 + 3231 216 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 -3 6 + 3232 216 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 -3 7 + 3233 216 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 -3 8 + 3234 216 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 -3 9 + 3235 216 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 -3 10 + 3236 216 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 -3 11 + 3237 216 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 -3 12 + 3238 216 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 -3 13 + 3239 216 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 -3 14 + 3240 216 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 -3 15 + 3241 217 1 Fe 1 4 0 0 1 F s 6.001 -1 2 -3 1 + 3242 217 1 Fe 2 4 0 0 2 F s 5.853 -1 2 -3 2 + 3243 217 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 -3 3 + 3244 217 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 -3 4 + 3245 217 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 -3 5 + 3246 217 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 -3 6 + 3247 217 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 -3 7 + 3248 217 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 -3 8 + 3249 217 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 -3 9 + 3250 217 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 -3 10 + 3251 217 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 -3 11 + 3252 217 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 -3 12 + 3253 217 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 -3 13 + 3254 217 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 -3 14 + 3255 217 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 -3 15 + 3256 218 1 Fe 1 4 0 0 1 F s 6.001 0 3 -3 1 + 3257 218 1 Fe 2 4 0 0 2 F s 5.853 0 3 -3 2 + 3258 218 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 -3 3 + 3259 218 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 -3 4 + 3260 218 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 -3 5 + 3261 218 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 -3 6 + 3262 218 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 -3 7 + 3263 218 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 -3 8 + 3264 218 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 -3 9 + 3265 218 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 -3 10 + 3266 218 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 -3 11 + 3267 218 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 -3 12 + 3268 218 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 -3 13 + 3269 218 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 -3 14 + 3270 218 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 -3 15 + 3271 219 1 Fe 1 4 0 0 1 F s 6.001 1 3 -3 1 + 3272 219 1 Fe 2 4 0 0 2 F s 5.853 1 3 -3 2 + 3273 219 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 -3 3 + 3274 219 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 -3 4 + 3275 219 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 -3 5 + 3276 219 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 -3 6 + 3277 219 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 -3 7 + 3278 219 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 -3 8 + 3279 219 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 -3 9 + 3280 219 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 -3 10 + 3281 219 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 -3 11 + 3282 219 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 -3 12 + 3283 219 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 -3 13 + 3284 219 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 -3 14 + 3285 219 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 -3 15 + 3286 220 1 Fe 1 4 0 0 1 F s 6.001 2 3 -3 1 + 3287 220 1 Fe 2 4 0 0 2 F s 5.853 2 3 -3 2 + 3288 220 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 -3 3 + 3289 220 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 -3 4 + 3290 220 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 -3 5 + 3291 220 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 -3 6 + 3292 220 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 -3 7 + 3293 220 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 -3 8 + 3294 220 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 -3 9 + 3295 220 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 -3 10 + 3296 220 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 -3 11 + 3297 220 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 -3 12 + 3298 220 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 -3 13 + 3299 220 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 -3 14 + 3300 220 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 -3 15 + 3301 221 1 Fe 1 4 0 0 1 F s 6.001 3 3 -3 1 + 3302 221 1 Fe 2 4 0 0 2 F s 5.853 3 3 -3 2 + 3303 221 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 -3 3 + 3304 221 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 -3 4 + 3305 221 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 -3 5 + 3306 221 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 -3 6 + 3307 221 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 -3 7 + 3308 221 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 -3 8 + 3309 221 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 -3 9 + 3310 221 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 -3 10 + 3311 221 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 -3 11 + 3312 221 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 -3 12 + 3313 221 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 -3 13 + 3314 221 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 -3 14 + 3315 221 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 -3 15 + 3316 222 1 Fe 1 4 0 0 1 F s 6.001 -3 3 -3 1 + 3317 222 1 Fe 2 4 0 0 2 F s 5.853 -3 3 -3 2 + 3318 222 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 -3 3 + 3319 222 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 -3 4 + 3320 222 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 -3 5 + 3321 222 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 -3 6 + 3322 222 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 -3 7 + 3323 222 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 -3 8 + 3324 222 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 -3 9 + 3325 222 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 -3 10 + 3326 222 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 -3 11 + 3327 222 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 -3 12 + 3328 222 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 -3 13 + 3329 222 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 -3 14 + 3330 222 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 -3 15 + 3331 223 1 Fe 1 4 0 0 1 F s 6.001 -2 3 -3 1 + 3332 223 1 Fe 2 4 0 0 2 F s 5.853 -2 3 -3 2 + 3333 223 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 -3 3 + 3334 223 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 -3 4 + 3335 223 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 -3 5 + 3336 223 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 -3 6 + 3337 223 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 -3 7 + 3338 223 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 -3 8 + 3339 223 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 -3 9 + 3340 223 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 -3 10 + 3341 223 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 -3 11 + 3342 223 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 -3 12 + 3343 223 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 -3 13 + 3344 223 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 -3 14 + 3345 223 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 -3 15 + 3346 224 1 Fe 1 4 0 0 1 F s 6.001 -1 3 -3 1 + 3347 224 1 Fe 2 4 0 0 2 F s 5.853 -1 3 -3 2 + 3348 224 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 -3 3 + 3349 224 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 -3 4 + 3350 224 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 -3 5 + 3351 224 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 -3 6 + 3352 224 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 -3 7 + 3353 224 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 -3 8 + 3354 224 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 -3 9 + 3355 224 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 -3 10 + 3356 224 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 -3 11 + 3357 224 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 -3 12 + 3358 224 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 -3 13 + 3359 224 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 -3 14 + 3360 224 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 -3 15 + 3361 225 1 Fe 1 4 0 0 1 F s 6.001 0 -3 -3 1 + 3362 225 1 Fe 2 4 0 0 2 F s 5.853 0 -3 -3 2 + 3363 225 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 -3 3 + 3364 225 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 -3 4 + 3365 225 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 -3 5 + 3366 225 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 -3 6 + 3367 225 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 -3 7 + 3368 225 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 -3 8 + 3369 225 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 -3 9 + 3370 225 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 -3 10 + 3371 225 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 -3 11 + 3372 225 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 -3 12 + 3373 225 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -3 13 + 3374 225 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -3 14 + 3375 225 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -3 15 + 3376 226 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -3 1 + 3377 226 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -3 2 + 3378 226 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -3 3 + 3379 226 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -3 4 + 3380 226 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -3 5 + 3381 226 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -3 6 + 3382 226 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -3 7 + 3383 226 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -3 8 + 3384 226 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -3 9 + 3385 226 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -3 10 + 3386 226 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -3 11 + 3387 226 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -3 12 + 3388 226 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -3 13 + 3389 226 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -3 14 + 3390 226 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -3 15 + 3391 227 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -3 1 + 3392 227 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -3 2 + 3393 227 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -3 3 + 3394 227 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -3 4 + 3395 227 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -3 5 + 3396 227 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -3 6 + 3397 227 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -3 7 + 3398 227 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -3 8 + 3399 227 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -3 9 + 3400 227 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -3 10 + 3401 227 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -3 11 + 3402 227 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -3 12 + 3403 227 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -3 13 + 3404 227 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -3 14 + 3405 227 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -3 15 + 3406 228 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -3 1 + 3407 228 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -3 2 + 3408 228 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -3 3 + 3409 228 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -3 4 + 3410 228 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -3 5 + 3411 228 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -3 6 + 3412 228 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -3 7 + 3413 228 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -3 8 + 3414 228 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -3 9 + 3415 228 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -3 10 + 3416 228 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -3 11 + 3417 228 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -3 12 + 3418 228 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -3 13 + 3419 228 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -3 14 + 3420 228 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -3 15 + 3421 229 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -3 1 + 3422 229 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -3 2 + 3423 229 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -3 3 + 3424 229 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -3 4 + 3425 229 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -3 5 + 3426 229 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -3 6 + 3427 229 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -3 7 + 3428 229 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -3 8 + 3429 229 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -3 9 + 3430 229 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -3 10 + 3431 229 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -3 11 + 3432 229 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -3 12 + 3433 229 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -3 13 + 3434 229 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -3 14 + 3435 229 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -3 15 + 3436 230 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -3 1 + 3437 230 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -3 2 + 3438 230 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -3 3 + 3439 230 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -3 4 + 3440 230 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -3 5 + 3441 230 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -3 6 + 3442 230 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -3 7 + 3443 230 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -3 8 + 3444 230 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -3 9 + 3445 230 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -3 10 + 3446 230 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -3 11 + 3447 230 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -3 12 + 3448 230 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -3 13 + 3449 230 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -3 14 + 3450 230 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -3 15 + 3451 231 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -3 1 + 3452 231 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -3 2 + 3453 231 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -3 3 + 3454 231 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -3 4 + 3455 231 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -3 5 + 3456 231 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -3 6 + 3457 231 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -3 7 + 3458 231 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -3 8 + 3459 231 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -3 9 + 3460 231 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -3 10 + 3461 231 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -3 11 + 3462 231 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -3 12 + 3463 231 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -3 13 + 3464 231 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -3 14 + 3465 231 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -3 15 + 3466 232 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -3 1 + 3467 232 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -3 2 + 3468 232 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -3 3 + 3469 232 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -3 4 + 3470 232 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -3 5 + 3471 232 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -3 6 + 3472 232 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -3 7 + 3473 232 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -3 8 + 3474 232 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -3 9 + 3475 232 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -3 10 + 3476 232 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -3 11 + 3477 232 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -3 12 + 3478 232 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -3 13 + 3479 232 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -3 14 + 3480 232 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -3 15 + 3481 233 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -3 1 + 3482 233 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -3 2 + 3483 233 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -3 3 + 3484 233 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -3 4 + 3485 233 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -3 5 + 3486 233 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -3 6 + 3487 233 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -3 7 + 3488 233 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -3 8 + 3489 233 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -3 9 + 3490 233 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -3 10 + 3491 233 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -3 11 + 3492 233 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -3 12 + 3493 233 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -3 13 + 3494 233 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -3 14 + 3495 233 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -3 15 + 3496 234 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -3 1 + 3497 234 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -3 2 + 3498 234 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -3 3 + 3499 234 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -3 4 + 3500 234 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -3 5 + 3501 234 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -3 6 + 3502 234 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -3 7 + 3503 234 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -3 8 + 3504 234 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -3 9 + 3505 234 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -3 10 + 3506 234 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -3 11 + 3507 234 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -3 12 + 3508 234 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -3 13 + 3509 234 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -3 14 + 3510 234 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -3 15 + 3511 235 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -3 1 + 3512 235 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -3 2 + 3513 235 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -3 3 + 3514 235 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -3 4 + 3515 235 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -3 5 + 3516 235 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -3 6 + 3517 235 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -3 7 + 3518 235 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -3 8 + 3519 235 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -3 9 + 3520 235 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -3 10 + 3521 235 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -3 11 + 3522 235 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -3 12 + 3523 235 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -3 13 + 3524 235 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -3 14 + 3525 235 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -3 15 + 3526 236 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -3 1 + 3527 236 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -3 2 + 3528 236 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -3 3 + 3529 236 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -3 4 + 3530 236 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -3 5 + 3531 236 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -3 6 + 3532 236 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -3 7 + 3533 236 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -3 8 + 3534 236 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -3 9 + 3535 236 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -3 10 + 3536 236 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -3 11 + 3537 236 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -3 12 + 3538 236 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -3 13 + 3539 236 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -3 14 + 3540 236 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -3 15 + 3541 237 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -3 1 + 3542 237 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -3 2 + 3543 237 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -3 3 + 3544 237 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -3 4 + 3545 237 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -3 5 + 3546 237 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -3 6 + 3547 237 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -3 7 + 3548 237 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -3 8 + 3549 237 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -3 9 + 3550 237 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -3 10 + 3551 237 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -3 11 + 3552 237 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -3 12 + 3553 237 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -3 13 + 3554 237 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -3 14 + 3555 237 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -3 15 + 3556 238 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -3 1 + 3557 238 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -3 2 + 3558 238 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -3 3 + 3559 238 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -3 4 + 3560 238 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -3 5 + 3561 238 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -3 6 + 3562 238 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -3 7 + 3563 238 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -3 8 + 3564 238 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -3 9 + 3565 238 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -3 10 + 3566 238 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -3 11 + 3567 238 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -3 12 + 3568 238 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -3 13 + 3569 238 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -3 14 + 3570 238 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -3 15 + 3571 239 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -3 1 + 3572 239 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -3 2 + 3573 239 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -3 3 + 3574 239 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -3 4 + 3575 239 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -3 5 + 3576 239 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -3 6 + 3577 239 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -3 7 + 3578 239 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -3 8 + 3579 239 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -3 9 + 3580 239 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -3 10 + 3581 239 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -3 11 + 3582 239 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -3 12 + 3583 239 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -3 13 + 3584 239 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -3 14 + 3585 239 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -3 15 + 3586 240 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -3 1 + 3587 240 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -3 2 + 3588 240 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -3 3 + 3589 240 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -3 4 + 3590 240 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -3 5 + 3591 240 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -3 6 + 3592 240 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -3 7 + 3593 240 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -3 8 + 3594 240 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -3 9 + 3595 240 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -3 10 + 3596 240 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -3 11 + 3597 240 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -3 12 + 3598 240 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -3 13 + 3599 240 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -3 14 + 3600 240 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -3 15 + 3601 241 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -3 1 + 3602 241 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -3 2 + 3603 241 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -3 3 + 3604 241 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -3 4 + 3605 241 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -3 5 + 3606 241 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -3 6 + 3607 241 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -3 7 + 3608 241 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -3 8 + 3609 241 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -3 9 + 3610 241 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -3 10 + 3611 241 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -3 11 + 3612 241 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -3 12 + 3613 241 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -3 13 + 3614 241 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -3 14 + 3615 241 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -3 15 + 3616 242 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -3 1 + 3617 242 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -3 2 + 3618 242 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -3 3 + 3619 242 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -3 4 + 3620 242 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -3 5 + 3621 242 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -3 6 + 3622 242 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -3 7 + 3623 242 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -3 8 + 3624 242 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -3 9 + 3625 242 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -3 10 + 3626 242 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -3 11 + 3627 242 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -3 12 + 3628 242 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -3 13 + 3629 242 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -3 14 + 3630 242 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -3 15 + 3631 243 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -3 1 + 3632 243 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -3 2 + 3633 243 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -3 3 + 3634 243 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -3 4 + 3635 243 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -3 5 + 3636 243 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -3 6 + 3637 243 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -3 7 + 3638 243 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -3 8 + 3639 243 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -3 9 + 3640 243 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -3 10 + 3641 243 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -3 11 + 3642 243 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -3 12 + 3643 243 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -3 13 + 3644 243 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -3 14 + 3645 243 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -3 15 + 3646 244 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -3 1 + 3647 244 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -3 2 + 3648 244 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -3 3 + 3649 244 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -3 4 + 3650 244 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -3 5 + 3651 244 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -3 6 + 3652 244 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -3 7 + 3653 244 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -3 8 + 3654 244 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -3 9 + 3655 244 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -3 10 + 3656 244 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -3 11 + 3657 244 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -3 12 + 3658 244 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -3 13 + 3659 244 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -3 14 + 3660 244 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -3 15 + 3661 245 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -3 1 + 3662 245 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -3 2 + 3663 245 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -3 3 + 3664 245 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -3 4 + 3665 245 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -3 5 + 3666 245 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -3 6 + 3667 245 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -3 7 + 3668 245 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -3 8 + 3669 245 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -3 9 + 3670 245 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -3 10 + 3671 245 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -3 11 + 3672 245 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -3 12 + 3673 245 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -3 13 + 3674 245 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -3 14 + 3675 245 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -3 15 + 3676 246 1 Fe 1 4 0 0 1 F s 6.001 0 0 -2 1 + 3677 246 1 Fe 2 4 0 0 2 F s 5.853 0 0 -2 2 + 3678 246 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 -2 3 + 3679 246 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 -2 4 + 3680 246 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 -2 5 + 3681 246 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 -2 6 + 3682 246 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 -2 7 + 3683 246 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 -2 8 + 3684 246 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 -2 9 + 3685 246 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 -2 10 + 3686 246 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 -2 11 + 3687 246 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 -2 12 + 3688 246 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 -2 13 + 3689 246 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 -2 14 + 3690 246 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 -2 15 + 3691 247 1 Fe 1 4 0 0 1 F s 6.001 1 0 -2 1 + 3692 247 1 Fe 2 4 0 0 2 F s 5.853 1 0 -2 2 + 3693 247 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 -2 3 + 3694 247 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 -2 4 + 3695 247 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 -2 5 + 3696 247 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 -2 6 + 3697 247 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 -2 7 + 3698 247 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 -2 8 + 3699 247 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 -2 9 + 3700 247 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 -2 10 + 3701 247 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 -2 11 + 3702 247 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 -2 12 + 3703 247 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 -2 13 + 3704 247 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 -2 14 + 3705 247 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 -2 15 + 3706 248 1 Fe 1 4 0 0 1 F s 6.001 2 0 -2 1 + 3707 248 1 Fe 2 4 0 0 2 F s 5.853 2 0 -2 2 + 3708 248 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 -2 3 + 3709 248 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 -2 4 + 3710 248 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 -2 5 + 3711 248 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 -2 6 + 3712 248 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 -2 7 + 3713 248 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 -2 8 + 3714 248 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 -2 9 + 3715 248 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 -2 10 + 3716 248 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 -2 11 + 3717 248 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 -2 12 + 3718 248 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 -2 13 + 3719 248 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 -2 14 + 3720 248 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 -2 15 + 3721 249 1 Fe 1 4 0 0 1 F s 6.001 3 0 -2 1 + 3722 249 1 Fe 2 4 0 0 2 F s 5.853 3 0 -2 2 + 3723 249 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 -2 3 + 3724 249 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 -2 4 + 3725 249 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 -2 5 + 3726 249 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 -2 6 + 3727 249 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 -2 7 + 3728 249 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 -2 8 + 3729 249 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 -2 9 + 3730 249 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 -2 10 + 3731 249 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 -2 11 + 3732 249 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 -2 12 + 3733 249 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 -2 13 + 3734 249 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 -2 14 + 3735 249 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 -2 15 + 3736 250 1 Fe 1 4 0 0 1 F s 6.001 -3 0 -2 1 + 3737 250 1 Fe 2 4 0 0 2 F s 5.853 -3 0 -2 2 + 3738 250 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 -2 3 + 3739 250 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 -2 4 + 3740 250 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 -2 5 + 3741 250 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 -2 6 + 3742 250 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 -2 7 + 3743 250 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 -2 8 + 3744 250 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 -2 9 + 3745 250 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 -2 10 + 3746 250 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 -2 11 + 3747 250 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 -2 12 + 3748 250 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 -2 13 + 3749 250 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 -2 14 + 3750 250 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 -2 15 + 3751 251 1 Fe 1 4 0 0 1 F s 6.001 -2 0 -2 1 + 3752 251 1 Fe 2 4 0 0 2 F s 5.853 -2 0 -2 2 + 3753 251 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 -2 3 + 3754 251 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 -2 4 + 3755 251 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 -2 5 + 3756 251 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 -2 6 + 3757 251 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 -2 7 + 3758 251 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 -2 8 + 3759 251 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 -2 9 + 3760 251 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 -2 10 + 3761 251 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 -2 11 + 3762 251 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 -2 12 + 3763 251 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 -2 13 + 3764 251 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 -2 14 + 3765 251 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 -2 15 + 3766 252 1 Fe 1 4 0 0 1 F s 6.001 -1 0 -2 1 + 3767 252 1 Fe 2 4 0 0 2 F s 5.853 -1 0 -2 2 + 3768 252 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 -2 3 + 3769 252 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 -2 4 + 3770 252 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 -2 5 + 3771 252 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 -2 6 + 3772 252 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 -2 7 + 3773 252 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 -2 8 + 3774 252 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 -2 9 + 3775 252 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 -2 10 + 3776 252 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 -2 11 + 3777 252 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 -2 12 + 3778 252 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 -2 13 + 3779 252 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 -2 14 + 3780 252 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 -2 15 + 3781 253 1 Fe 1 4 0 0 1 F s 6.001 0 1 -2 1 + 3782 253 1 Fe 2 4 0 0 2 F s 5.853 0 1 -2 2 + 3783 253 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 -2 3 + 3784 253 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 -2 4 + 3785 253 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 -2 5 + 3786 253 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 -2 6 + 3787 253 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 -2 7 + 3788 253 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 -2 8 + 3789 253 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 -2 9 + 3790 253 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 -2 10 + 3791 253 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 -2 11 + 3792 253 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 -2 12 + 3793 253 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 -2 13 + 3794 253 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 -2 14 + 3795 253 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 -2 15 + 3796 254 1 Fe 1 4 0 0 1 F s 6.001 1 1 -2 1 + 3797 254 1 Fe 2 4 0 0 2 F s 5.853 1 1 -2 2 + 3798 254 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 -2 3 + 3799 254 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 -2 4 + 3800 254 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 -2 5 + 3801 254 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 -2 6 + 3802 254 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 -2 7 + 3803 254 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 -2 8 + 3804 254 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 -2 9 + 3805 254 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 -2 10 + 3806 254 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 -2 11 + 3807 254 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 -2 12 + 3808 254 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 -2 13 + 3809 254 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 -2 14 + 3810 254 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 -2 15 + 3811 255 1 Fe 1 4 0 0 1 F s 6.001 2 1 -2 1 + 3812 255 1 Fe 2 4 0 0 2 F s 5.853 2 1 -2 2 + 3813 255 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 -2 3 + 3814 255 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 -2 4 + 3815 255 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 -2 5 + 3816 255 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 -2 6 + 3817 255 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 -2 7 + 3818 255 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 -2 8 + 3819 255 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 -2 9 + 3820 255 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 -2 10 + 3821 255 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 -2 11 + 3822 255 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 -2 12 + 3823 255 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 -2 13 + 3824 255 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 -2 14 + 3825 255 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 -2 15 + 3826 256 1 Fe 1 4 0 0 1 F s 6.001 3 1 -2 1 + 3827 256 1 Fe 2 4 0 0 2 F s 5.853 3 1 -2 2 + 3828 256 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 -2 3 + 3829 256 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 -2 4 + 3830 256 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 -2 5 + 3831 256 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 -2 6 + 3832 256 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 -2 7 + 3833 256 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 -2 8 + 3834 256 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 -2 9 + 3835 256 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 -2 10 + 3836 256 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 -2 11 + 3837 256 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 -2 12 + 3838 256 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 -2 13 + 3839 256 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 -2 14 + 3840 256 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 -2 15 + 3841 257 1 Fe 1 4 0 0 1 F s 6.001 -3 1 -2 1 + 3842 257 1 Fe 2 4 0 0 2 F s 5.853 -3 1 -2 2 + 3843 257 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 -2 3 + 3844 257 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 -2 4 + 3845 257 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 -2 5 + 3846 257 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 -2 6 + 3847 257 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 -2 7 + 3848 257 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 -2 8 + 3849 257 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 -2 9 + 3850 257 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 -2 10 + 3851 257 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 -2 11 + 3852 257 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 -2 12 + 3853 257 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 -2 13 + 3854 257 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 -2 14 + 3855 257 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 -2 15 + 3856 258 1 Fe 1 4 0 0 1 F s 6.001 -2 1 -2 1 + 3857 258 1 Fe 2 4 0 0 2 F s 5.853 -2 1 -2 2 + 3858 258 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 -2 3 + 3859 258 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 -2 4 + 3860 258 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 -2 5 + 3861 258 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 -2 6 + 3862 258 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 -2 7 + 3863 258 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 -2 8 + 3864 258 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 -2 9 + 3865 258 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 -2 10 + 3866 258 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 -2 11 + 3867 258 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 -2 12 + 3868 258 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 -2 13 + 3869 258 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 -2 14 + 3870 258 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 -2 15 + 3871 259 1 Fe 1 4 0 0 1 F s 6.001 -1 1 -2 1 + 3872 259 1 Fe 2 4 0 0 2 F s 5.853 -1 1 -2 2 + 3873 259 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 -2 3 + 3874 259 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 -2 4 + 3875 259 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 -2 5 + 3876 259 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 -2 6 + 3877 259 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 -2 7 + 3878 259 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 -2 8 + 3879 259 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 -2 9 + 3880 259 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 -2 10 + 3881 259 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 -2 11 + 3882 259 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 -2 12 + 3883 259 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 -2 13 + 3884 259 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 -2 14 + 3885 259 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 -2 15 + 3886 260 1 Fe 1 4 0 0 1 F s 6.001 0 2 -2 1 + 3887 260 1 Fe 2 4 0 0 2 F s 5.853 0 2 -2 2 + 3888 260 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 -2 3 + 3889 260 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 -2 4 + 3890 260 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 -2 5 + 3891 260 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 -2 6 + 3892 260 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 -2 7 + 3893 260 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 -2 8 + 3894 260 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 -2 9 + 3895 260 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 -2 10 + 3896 260 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 -2 11 + 3897 260 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 -2 12 + 3898 260 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 -2 13 + 3899 260 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 -2 14 + 3900 260 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 -2 15 + 3901 261 1 Fe 1 4 0 0 1 F s 6.001 1 2 -2 1 + 3902 261 1 Fe 2 4 0 0 2 F s 5.853 1 2 -2 2 + 3903 261 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 -2 3 + 3904 261 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 -2 4 + 3905 261 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 -2 5 + 3906 261 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 -2 6 + 3907 261 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 -2 7 + 3908 261 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 -2 8 + 3909 261 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 -2 9 + 3910 261 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 -2 10 + 3911 261 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 -2 11 + 3912 261 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 -2 12 + 3913 261 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 -2 13 + 3914 261 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 -2 14 + 3915 261 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 -2 15 + 3916 262 1 Fe 1 4 0 0 1 F s 6.001 2 2 -2 1 + 3917 262 1 Fe 2 4 0 0 2 F s 5.853 2 2 -2 2 + 3918 262 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 -2 3 + 3919 262 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 -2 4 + 3920 262 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 -2 5 + 3921 262 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 -2 6 + 3922 262 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 -2 7 + 3923 262 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 -2 8 + 3924 262 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 -2 9 + 3925 262 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 -2 10 + 3926 262 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 -2 11 + 3927 262 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 -2 12 + 3928 262 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 -2 13 + 3929 262 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 -2 14 + 3930 262 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 -2 15 + 3931 263 1 Fe 1 4 0 0 1 F s 6.001 3 2 -2 1 + 3932 263 1 Fe 2 4 0 0 2 F s 5.853 3 2 -2 2 + 3933 263 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 -2 3 + 3934 263 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 -2 4 + 3935 263 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 -2 5 + 3936 263 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 -2 6 + 3937 263 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 -2 7 + 3938 263 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 -2 8 + 3939 263 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 -2 9 + 3940 263 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 -2 10 + 3941 263 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 -2 11 + 3942 263 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 -2 12 + 3943 263 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 -2 13 + 3944 263 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 -2 14 + 3945 263 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 -2 15 + 3946 264 1 Fe 1 4 0 0 1 F s 6.001 -3 2 -2 1 + 3947 264 1 Fe 2 4 0 0 2 F s 5.853 -3 2 -2 2 + 3948 264 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 -2 3 + 3949 264 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 -2 4 + 3950 264 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 -2 5 + 3951 264 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 -2 6 + 3952 264 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 -2 7 + 3953 264 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 -2 8 + 3954 264 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 -2 9 + 3955 264 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 -2 10 + 3956 264 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 -2 11 + 3957 264 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 -2 12 + 3958 264 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 -2 13 + 3959 264 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 -2 14 + 3960 264 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 -2 15 + 3961 265 1 Fe 1 4 0 0 1 F s 6.001 -2 2 -2 1 + 3962 265 1 Fe 2 4 0 0 2 F s 5.853 -2 2 -2 2 + 3963 265 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 -2 3 + 3964 265 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 -2 4 + 3965 265 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 -2 5 + 3966 265 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 -2 6 + 3967 265 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 -2 7 + 3968 265 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 -2 8 + 3969 265 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 -2 9 + 3970 265 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 -2 10 + 3971 265 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 -2 11 + 3972 265 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 -2 12 + 3973 265 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 -2 13 + 3974 265 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 -2 14 + 3975 265 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 -2 15 + 3976 266 1 Fe 1 4 0 0 1 F s 6.001 -1 2 -2 1 + 3977 266 1 Fe 2 4 0 0 2 F s 5.853 -1 2 -2 2 + 3978 266 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 -2 3 + 3979 266 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 -2 4 + 3980 266 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 -2 5 + 3981 266 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 -2 6 + 3982 266 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 -2 7 + 3983 266 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 -2 8 + 3984 266 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 -2 9 + 3985 266 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 -2 10 + 3986 266 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 -2 11 + 3987 266 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 -2 12 + 3988 266 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 -2 13 + 3989 266 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 -2 14 + 3990 266 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 -2 15 + 3991 267 1 Fe 1 4 0 0 1 F s 6.001 0 3 -2 1 + 3992 267 1 Fe 2 4 0 0 2 F s 5.853 0 3 -2 2 + 3993 267 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 -2 3 + 3994 267 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 -2 4 + 3995 267 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 -2 5 + 3996 267 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 -2 6 + 3997 267 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 -2 7 + 3998 267 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 -2 8 + 3999 267 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 -2 9 + 4000 267 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 -2 10 + 4001 267 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 -2 11 + 4002 267 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 -2 12 + 4003 267 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 -2 13 + 4004 267 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 -2 14 + 4005 267 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 -2 15 + 4006 268 1 Fe 1 4 0 0 1 F s 6.001 1 3 -2 1 + 4007 268 1 Fe 2 4 0 0 2 F s 5.853 1 3 -2 2 + 4008 268 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 -2 3 + 4009 268 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 -2 4 + 4010 268 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 -2 5 + 4011 268 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 -2 6 + 4012 268 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 -2 7 + 4013 268 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 -2 8 + 4014 268 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 -2 9 + 4015 268 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 -2 10 + 4016 268 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 -2 11 + 4017 268 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 -2 12 + 4018 268 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 -2 13 + 4019 268 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 -2 14 + 4020 268 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 -2 15 + 4021 269 1 Fe 1 4 0 0 1 F s 6.001 2 3 -2 1 + 4022 269 1 Fe 2 4 0 0 2 F s 5.853 2 3 -2 2 + 4023 269 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 -2 3 + 4024 269 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 -2 4 + 4025 269 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 -2 5 + 4026 269 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 -2 6 + 4027 269 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 -2 7 + 4028 269 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 -2 8 + 4029 269 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 -2 9 + 4030 269 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 -2 10 + 4031 269 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 -2 11 + 4032 269 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 -2 12 + 4033 269 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 -2 13 + 4034 269 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 -2 14 + 4035 269 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 -2 15 + 4036 270 1 Fe 1 4 0 0 1 F s 6.001 3 3 -2 1 + 4037 270 1 Fe 2 4 0 0 2 F s 5.853 3 3 -2 2 + 4038 270 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 -2 3 + 4039 270 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 -2 4 + 4040 270 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 -2 5 + 4041 270 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 -2 6 + 4042 270 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 -2 7 + 4043 270 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 -2 8 + 4044 270 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 -2 9 + 4045 270 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 -2 10 + 4046 270 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 -2 11 + 4047 270 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 -2 12 + 4048 270 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 -2 13 + 4049 270 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 -2 14 + 4050 270 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 -2 15 + 4051 271 1 Fe 1 4 0 0 1 F s 6.001 -3 3 -2 1 + 4052 271 1 Fe 2 4 0 0 2 F s 5.853 -3 3 -2 2 + 4053 271 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 -2 3 + 4054 271 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 -2 4 + 4055 271 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 -2 5 + 4056 271 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 -2 6 + 4057 271 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 -2 7 + 4058 271 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 -2 8 + 4059 271 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 -2 9 + 4060 271 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 -2 10 + 4061 271 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 -2 11 + 4062 271 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 -2 12 + 4063 271 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 -2 13 + 4064 271 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 -2 14 + 4065 271 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 -2 15 + 4066 272 1 Fe 1 4 0 0 1 F s 6.001 -2 3 -2 1 + 4067 272 1 Fe 2 4 0 0 2 F s 5.853 -2 3 -2 2 + 4068 272 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 -2 3 + 4069 272 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 -2 4 + 4070 272 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 -2 5 + 4071 272 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 -2 6 + 4072 272 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 -2 7 + 4073 272 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 -2 8 + 4074 272 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 -2 9 + 4075 272 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 -2 10 + 4076 272 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 -2 11 + 4077 272 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 -2 12 + 4078 272 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 -2 13 + 4079 272 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 -2 14 + 4080 272 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 -2 15 + 4081 273 1 Fe 1 4 0 0 1 F s 6.001 -1 3 -2 1 + 4082 273 1 Fe 2 4 0 0 2 F s 5.853 -1 3 -2 2 + 4083 273 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 -2 3 + 4084 273 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 -2 4 + 4085 273 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 -2 5 + 4086 273 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 -2 6 + 4087 273 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 -2 7 + 4088 273 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 -2 8 + 4089 273 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 -2 9 + 4090 273 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 -2 10 + 4091 273 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 -2 11 + 4092 273 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 -2 12 + 4093 273 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 -2 13 + 4094 273 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 -2 14 + 4095 273 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 -2 15 + 4096 274 1 Fe 1 4 0 0 1 F s 6.001 0 -3 -2 1 + 4097 274 1 Fe 2 4 0 0 2 F s 5.853 0 -3 -2 2 + 4098 274 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 -2 3 + 4099 274 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 -2 4 + 4100 274 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 -2 5 + 4101 274 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 -2 6 + 4102 274 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 -2 7 + 4103 274 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 -2 8 + 4104 274 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 -2 9 + 4105 274 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 -2 10 + 4106 274 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 -2 11 + 4107 274 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 -2 12 + 4108 274 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -2 13 + 4109 274 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -2 14 + 4110 274 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -2 15 + 4111 275 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -2 1 + 4112 275 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -2 2 + 4113 275 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -2 3 + 4114 275 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -2 4 + 4115 275 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -2 5 + 4116 275 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -2 6 + 4117 275 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -2 7 + 4118 275 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -2 8 + 4119 275 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -2 9 + 4120 275 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -2 10 + 4121 275 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -2 11 + 4122 275 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -2 12 + 4123 275 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -2 13 + 4124 275 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -2 14 + 4125 275 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -2 15 + 4126 276 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -2 1 + 4127 276 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -2 2 + 4128 276 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -2 3 + 4129 276 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -2 4 + 4130 276 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -2 5 + 4131 276 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -2 6 + 4132 276 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -2 7 + 4133 276 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -2 8 + 4134 276 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -2 9 + 4135 276 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -2 10 + 4136 276 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -2 11 + 4137 276 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -2 12 + 4138 276 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -2 13 + 4139 276 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -2 14 + 4140 276 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -2 15 + 4141 277 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -2 1 + 4142 277 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -2 2 + 4143 277 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -2 3 + 4144 277 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -2 4 + 4145 277 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -2 5 + 4146 277 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -2 6 + 4147 277 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -2 7 + 4148 277 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -2 8 + 4149 277 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -2 9 + 4150 277 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -2 10 + 4151 277 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -2 11 + 4152 277 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -2 12 + 4153 277 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -2 13 + 4154 277 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -2 14 + 4155 277 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -2 15 + 4156 278 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -2 1 + 4157 278 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -2 2 + 4158 278 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -2 3 + 4159 278 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -2 4 + 4160 278 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -2 5 + 4161 278 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -2 6 + 4162 278 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -2 7 + 4163 278 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -2 8 + 4164 278 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -2 9 + 4165 278 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -2 10 + 4166 278 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -2 11 + 4167 278 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -2 12 + 4168 278 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -2 13 + 4169 278 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -2 14 + 4170 278 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -2 15 + 4171 279 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -2 1 + 4172 279 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -2 2 + 4173 279 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -2 3 + 4174 279 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -2 4 + 4175 279 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -2 5 + 4176 279 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -2 6 + 4177 279 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -2 7 + 4178 279 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -2 8 + 4179 279 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -2 9 + 4180 279 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -2 10 + 4181 279 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -2 11 + 4182 279 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -2 12 + 4183 279 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -2 13 + 4184 279 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -2 14 + 4185 279 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -2 15 + 4186 280 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -2 1 + 4187 280 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -2 2 + 4188 280 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -2 3 + 4189 280 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -2 4 + 4190 280 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -2 5 + 4191 280 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -2 6 + 4192 280 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -2 7 + 4193 280 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -2 8 + 4194 280 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -2 9 + 4195 280 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -2 10 + 4196 280 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -2 11 + 4197 280 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -2 12 + 4198 280 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -2 13 + 4199 280 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -2 14 + 4200 280 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -2 15 + 4201 281 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -2 1 + 4202 281 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -2 2 + 4203 281 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -2 3 + 4204 281 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -2 4 + 4205 281 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -2 5 + 4206 281 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -2 6 + 4207 281 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -2 7 + 4208 281 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -2 8 + 4209 281 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -2 9 + 4210 281 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -2 10 + 4211 281 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -2 11 + 4212 281 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -2 12 + 4213 281 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -2 13 + 4214 281 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -2 14 + 4215 281 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -2 15 + 4216 282 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -2 1 + 4217 282 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -2 2 + 4218 282 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -2 3 + 4219 282 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -2 4 + 4220 282 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -2 5 + 4221 282 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -2 6 + 4222 282 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -2 7 + 4223 282 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -2 8 + 4224 282 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -2 9 + 4225 282 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -2 10 + 4226 282 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -2 11 + 4227 282 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -2 12 + 4228 282 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -2 13 + 4229 282 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -2 14 + 4230 282 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -2 15 + 4231 283 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -2 1 + 4232 283 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -2 2 + 4233 283 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -2 3 + 4234 283 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -2 4 + 4235 283 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -2 5 + 4236 283 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -2 6 + 4237 283 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -2 7 + 4238 283 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -2 8 + 4239 283 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -2 9 + 4240 283 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -2 10 + 4241 283 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -2 11 + 4242 283 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -2 12 + 4243 283 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -2 13 + 4244 283 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -2 14 + 4245 283 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -2 15 + 4246 284 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -2 1 + 4247 284 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -2 2 + 4248 284 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -2 3 + 4249 284 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -2 4 + 4250 284 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -2 5 + 4251 284 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -2 6 + 4252 284 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -2 7 + 4253 284 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -2 8 + 4254 284 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -2 9 + 4255 284 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -2 10 + 4256 284 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -2 11 + 4257 284 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -2 12 + 4258 284 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -2 13 + 4259 284 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -2 14 + 4260 284 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -2 15 + 4261 285 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -2 1 + 4262 285 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -2 2 + 4263 285 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -2 3 + 4264 285 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -2 4 + 4265 285 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -2 5 + 4266 285 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -2 6 + 4267 285 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -2 7 + 4268 285 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -2 8 + 4269 285 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -2 9 + 4270 285 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -2 10 + 4271 285 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -2 11 + 4272 285 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -2 12 + 4273 285 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -2 13 + 4274 285 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -2 14 + 4275 285 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -2 15 + 4276 286 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -2 1 + 4277 286 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -2 2 + 4278 286 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -2 3 + 4279 286 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -2 4 + 4280 286 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -2 5 + 4281 286 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -2 6 + 4282 286 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -2 7 + 4283 286 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -2 8 + 4284 286 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -2 9 + 4285 286 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -2 10 + 4286 286 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -2 11 + 4287 286 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -2 12 + 4288 286 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -2 13 + 4289 286 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -2 14 + 4290 286 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -2 15 + 4291 287 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -2 1 + 4292 287 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -2 2 + 4293 287 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -2 3 + 4294 287 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -2 4 + 4295 287 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -2 5 + 4296 287 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -2 6 + 4297 287 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -2 7 + 4298 287 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -2 8 + 4299 287 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -2 9 + 4300 287 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -2 10 + 4301 287 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -2 11 + 4302 287 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -2 12 + 4303 287 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -2 13 + 4304 287 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -2 14 + 4305 287 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -2 15 + 4306 288 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -2 1 + 4307 288 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -2 2 + 4308 288 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -2 3 + 4309 288 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -2 4 + 4310 288 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -2 5 + 4311 288 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -2 6 + 4312 288 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -2 7 + 4313 288 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -2 8 + 4314 288 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -2 9 + 4315 288 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -2 10 + 4316 288 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -2 11 + 4317 288 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -2 12 + 4318 288 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -2 13 + 4319 288 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -2 14 + 4320 288 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -2 15 + 4321 289 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -2 1 + 4322 289 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -2 2 + 4323 289 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -2 3 + 4324 289 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -2 4 + 4325 289 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -2 5 + 4326 289 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -2 6 + 4327 289 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -2 7 + 4328 289 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -2 8 + 4329 289 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -2 9 + 4330 289 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -2 10 + 4331 289 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -2 11 + 4332 289 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -2 12 + 4333 289 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -2 13 + 4334 289 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -2 14 + 4335 289 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -2 15 + 4336 290 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -2 1 + 4337 290 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -2 2 + 4338 290 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -2 3 + 4339 290 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -2 4 + 4340 290 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -2 5 + 4341 290 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -2 6 + 4342 290 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -2 7 + 4343 290 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -2 8 + 4344 290 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -2 9 + 4345 290 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -2 10 + 4346 290 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -2 11 + 4347 290 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -2 12 + 4348 290 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -2 13 + 4349 290 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -2 14 + 4350 290 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -2 15 + 4351 291 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -2 1 + 4352 291 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -2 2 + 4353 291 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -2 3 + 4354 291 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -2 4 + 4355 291 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -2 5 + 4356 291 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -2 6 + 4357 291 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -2 7 + 4358 291 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -2 8 + 4359 291 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -2 9 + 4360 291 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -2 10 + 4361 291 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -2 11 + 4362 291 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -2 12 + 4363 291 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -2 13 + 4364 291 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -2 14 + 4365 291 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -2 15 + 4366 292 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -2 1 + 4367 292 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -2 2 + 4368 292 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -2 3 + 4369 292 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -2 4 + 4370 292 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -2 5 + 4371 292 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -2 6 + 4372 292 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -2 7 + 4373 292 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -2 8 + 4374 292 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -2 9 + 4375 292 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -2 10 + 4376 292 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -2 11 + 4377 292 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -2 12 + 4378 292 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -2 13 + 4379 292 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -2 14 + 4380 292 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -2 15 + 4381 293 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -2 1 + 4382 293 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -2 2 + 4383 293 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -2 3 + 4384 293 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -2 4 + 4385 293 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -2 5 + 4386 293 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -2 6 + 4387 293 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -2 7 + 4388 293 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -2 8 + 4389 293 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -2 9 + 4390 293 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -2 10 + 4391 293 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -2 11 + 4392 293 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -2 12 + 4393 293 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -2 13 + 4394 293 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -2 14 + 4395 293 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -2 15 + 4396 294 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -2 1 + 4397 294 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -2 2 + 4398 294 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -2 3 + 4399 294 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -2 4 + 4400 294 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -2 5 + 4401 294 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -2 6 + 4402 294 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -2 7 + 4403 294 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -2 8 + 4404 294 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -2 9 + 4405 294 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -2 10 + 4406 294 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -2 11 + 4407 294 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -2 12 + 4408 294 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -2 13 + 4409 294 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -2 14 + 4410 294 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -2 15 + 4411 295 1 Fe 1 4 0 0 1 F s 6.001 0 0 -1 1 + 4412 295 1 Fe 2 4 0 0 2 F s 5.853 0 0 -1 2 + 4413 295 1 Fe 3 3 2 -2 1 F dxy 4.792 0 0 -1 3 + 4414 295 1 Fe 4 3 2 -1 1 F dyz 4.792 0 0 -1 4 + 4415 295 1 Fe 5 3 2 0 1 F dz2 4.792 0 0 -1 5 + 4416 295 1 Fe 6 3 2 1 1 F dxz 4.792 0 0 -1 6 + 4417 295 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 0 -1 7 + 4418 295 1 Fe 8 3 2 -2 2 F dxy 2.235 0 0 -1 8 + 4419 295 1 Fe 9 3 2 -1 2 F dyz 2.235 0 0 -1 9 + 4420 295 1 Fe 10 3 2 0 2 F dz2 2.235 0 0 -1 10 + 4421 295 1 Fe 11 3 2 1 2 F dxz 2.235 0 0 -1 11 + 4422 295 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 0 -1 12 + 4423 295 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 0 -1 13 + 4424 295 1 Fe 14 4 1 0 1 T Ppz 6.001 0 0 -1 14 + 4425 295 1 Fe 15 4 1 1 1 T Ppx 6.001 0 0 -1 15 + 4426 296 1 Fe 1 4 0 0 1 F s 6.001 1 0 -1 1 + 4427 296 1 Fe 2 4 0 0 2 F s 5.853 1 0 -1 2 + 4428 296 1 Fe 3 3 2 -2 1 F dxy 4.792 1 0 -1 3 + 4429 296 1 Fe 4 3 2 -1 1 F dyz 4.792 1 0 -1 4 + 4430 296 1 Fe 5 3 2 0 1 F dz2 4.792 1 0 -1 5 + 4431 296 1 Fe 6 3 2 1 1 F dxz 4.792 1 0 -1 6 + 4432 296 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 0 -1 7 + 4433 296 1 Fe 8 3 2 -2 2 F dxy 2.235 1 0 -1 8 + 4434 296 1 Fe 9 3 2 -1 2 F dyz 2.235 1 0 -1 9 + 4435 296 1 Fe 10 3 2 0 2 F dz2 2.235 1 0 -1 10 + 4436 296 1 Fe 11 3 2 1 2 F dxz 2.235 1 0 -1 11 + 4437 296 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 0 -1 12 + 4438 296 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 0 -1 13 + 4439 296 1 Fe 14 4 1 0 1 T Ppz 6.001 1 0 -1 14 + 4440 296 1 Fe 15 4 1 1 1 T Ppx 6.001 1 0 -1 15 + 4441 297 1 Fe 1 4 0 0 1 F s 6.001 2 0 -1 1 + 4442 297 1 Fe 2 4 0 0 2 F s 5.853 2 0 -1 2 + 4443 297 1 Fe 3 3 2 -2 1 F dxy 4.792 2 0 -1 3 + 4444 297 1 Fe 4 3 2 -1 1 F dyz 4.792 2 0 -1 4 + 4445 297 1 Fe 5 3 2 0 1 F dz2 4.792 2 0 -1 5 + 4446 297 1 Fe 6 3 2 1 1 F dxz 4.792 2 0 -1 6 + 4447 297 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 0 -1 7 + 4448 297 1 Fe 8 3 2 -2 2 F dxy 2.235 2 0 -1 8 + 4449 297 1 Fe 9 3 2 -1 2 F dyz 2.235 2 0 -1 9 + 4450 297 1 Fe 10 3 2 0 2 F dz2 2.235 2 0 -1 10 + 4451 297 1 Fe 11 3 2 1 2 F dxz 2.235 2 0 -1 11 + 4452 297 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 0 -1 12 + 4453 297 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 0 -1 13 + 4454 297 1 Fe 14 4 1 0 1 T Ppz 6.001 2 0 -1 14 + 4455 297 1 Fe 15 4 1 1 1 T Ppx 6.001 2 0 -1 15 + 4456 298 1 Fe 1 4 0 0 1 F s 6.001 3 0 -1 1 + 4457 298 1 Fe 2 4 0 0 2 F s 5.853 3 0 -1 2 + 4458 298 1 Fe 3 3 2 -2 1 F dxy 4.792 3 0 -1 3 + 4459 298 1 Fe 4 3 2 -1 1 F dyz 4.792 3 0 -1 4 + 4460 298 1 Fe 5 3 2 0 1 F dz2 4.792 3 0 -1 5 + 4461 298 1 Fe 6 3 2 1 1 F dxz 4.792 3 0 -1 6 + 4462 298 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 0 -1 7 + 4463 298 1 Fe 8 3 2 -2 2 F dxy 2.235 3 0 -1 8 + 4464 298 1 Fe 9 3 2 -1 2 F dyz 2.235 3 0 -1 9 + 4465 298 1 Fe 10 3 2 0 2 F dz2 2.235 3 0 -1 10 + 4466 298 1 Fe 11 3 2 1 2 F dxz 2.235 3 0 -1 11 + 4467 298 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 0 -1 12 + 4468 298 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 0 -1 13 + 4469 298 1 Fe 14 4 1 0 1 T Ppz 6.001 3 0 -1 14 + 4470 298 1 Fe 15 4 1 1 1 T Ppx 6.001 3 0 -1 15 + 4471 299 1 Fe 1 4 0 0 1 F s 6.001 -3 0 -1 1 + 4472 299 1 Fe 2 4 0 0 2 F s 5.853 -3 0 -1 2 + 4473 299 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 0 -1 3 + 4474 299 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 0 -1 4 + 4475 299 1 Fe 5 3 2 0 1 F dz2 4.792 -3 0 -1 5 + 4476 299 1 Fe 6 3 2 1 1 F dxz 4.792 -3 0 -1 6 + 4477 299 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 0 -1 7 + 4478 299 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 0 -1 8 + 4479 299 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 0 -1 9 + 4480 299 1 Fe 10 3 2 0 2 F dz2 2.235 -3 0 -1 10 + 4481 299 1 Fe 11 3 2 1 2 F dxz 2.235 -3 0 -1 11 + 4482 299 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 0 -1 12 + 4483 299 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 0 -1 13 + 4484 299 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 0 -1 14 + 4485 299 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 0 -1 15 + 4486 300 1 Fe 1 4 0 0 1 F s 6.001 -2 0 -1 1 + 4487 300 1 Fe 2 4 0 0 2 F s 5.853 -2 0 -1 2 + 4488 300 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 0 -1 3 + 4489 300 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 0 -1 4 + 4490 300 1 Fe 5 3 2 0 1 F dz2 4.792 -2 0 -1 5 + 4491 300 1 Fe 6 3 2 1 1 F dxz 4.792 -2 0 -1 6 + 4492 300 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 0 -1 7 + 4493 300 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 0 -1 8 + 4494 300 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 0 -1 9 + 4495 300 1 Fe 10 3 2 0 2 F dz2 2.235 -2 0 -1 10 + 4496 300 1 Fe 11 3 2 1 2 F dxz 2.235 -2 0 -1 11 + 4497 300 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 0 -1 12 + 4498 300 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 0 -1 13 + 4499 300 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 0 -1 14 + 4500 300 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 0 -1 15 + 4501 301 1 Fe 1 4 0 0 1 F s 6.001 -1 0 -1 1 + 4502 301 1 Fe 2 4 0 0 2 F s 5.853 -1 0 -1 2 + 4503 301 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 0 -1 3 + 4504 301 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 0 -1 4 + 4505 301 1 Fe 5 3 2 0 1 F dz2 4.792 -1 0 -1 5 + 4506 301 1 Fe 6 3 2 1 1 F dxz 4.792 -1 0 -1 6 + 4507 301 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 0 -1 7 + 4508 301 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 0 -1 8 + 4509 301 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 0 -1 9 + 4510 301 1 Fe 10 3 2 0 2 F dz2 2.235 -1 0 -1 10 + 4511 301 1 Fe 11 3 2 1 2 F dxz 2.235 -1 0 -1 11 + 4512 301 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 0 -1 12 + 4513 301 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 0 -1 13 + 4514 301 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 0 -1 14 + 4515 301 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 0 -1 15 + 4516 302 1 Fe 1 4 0 0 1 F s 6.001 0 1 -1 1 + 4517 302 1 Fe 2 4 0 0 2 F s 5.853 0 1 -1 2 + 4518 302 1 Fe 3 3 2 -2 1 F dxy 4.792 0 1 -1 3 + 4519 302 1 Fe 4 3 2 -1 1 F dyz 4.792 0 1 -1 4 + 4520 302 1 Fe 5 3 2 0 1 F dz2 4.792 0 1 -1 5 + 4521 302 1 Fe 6 3 2 1 1 F dxz 4.792 0 1 -1 6 + 4522 302 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 1 -1 7 + 4523 302 1 Fe 8 3 2 -2 2 F dxy 2.235 0 1 -1 8 + 4524 302 1 Fe 9 3 2 -1 2 F dyz 2.235 0 1 -1 9 + 4525 302 1 Fe 10 3 2 0 2 F dz2 2.235 0 1 -1 10 + 4526 302 1 Fe 11 3 2 1 2 F dxz 2.235 0 1 -1 11 + 4527 302 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 1 -1 12 + 4528 302 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 1 -1 13 + 4529 302 1 Fe 14 4 1 0 1 T Ppz 6.001 0 1 -1 14 + 4530 302 1 Fe 15 4 1 1 1 T Ppx 6.001 0 1 -1 15 + 4531 303 1 Fe 1 4 0 0 1 F s 6.001 1 1 -1 1 + 4532 303 1 Fe 2 4 0 0 2 F s 5.853 1 1 -1 2 + 4533 303 1 Fe 3 3 2 -2 1 F dxy 4.792 1 1 -1 3 + 4534 303 1 Fe 4 3 2 -1 1 F dyz 4.792 1 1 -1 4 + 4535 303 1 Fe 5 3 2 0 1 F dz2 4.792 1 1 -1 5 + 4536 303 1 Fe 6 3 2 1 1 F dxz 4.792 1 1 -1 6 + 4537 303 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 1 -1 7 + 4538 303 1 Fe 8 3 2 -2 2 F dxy 2.235 1 1 -1 8 + 4539 303 1 Fe 9 3 2 -1 2 F dyz 2.235 1 1 -1 9 + 4540 303 1 Fe 10 3 2 0 2 F dz2 2.235 1 1 -1 10 + 4541 303 1 Fe 11 3 2 1 2 F dxz 2.235 1 1 -1 11 + 4542 303 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 1 -1 12 + 4543 303 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 1 -1 13 + 4544 303 1 Fe 14 4 1 0 1 T Ppz 6.001 1 1 -1 14 + 4545 303 1 Fe 15 4 1 1 1 T Ppx 6.001 1 1 -1 15 + 4546 304 1 Fe 1 4 0 0 1 F s 6.001 2 1 -1 1 + 4547 304 1 Fe 2 4 0 0 2 F s 5.853 2 1 -1 2 + 4548 304 1 Fe 3 3 2 -2 1 F dxy 4.792 2 1 -1 3 + 4549 304 1 Fe 4 3 2 -1 1 F dyz 4.792 2 1 -1 4 + 4550 304 1 Fe 5 3 2 0 1 F dz2 4.792 2 1 -1 5 + 4551 304 1 Fe 6 3 2 1 1 F dxz 4.792 2 1 -1 6 + 4552 304 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 1 -1 7 + 4553 304 1 Fe 8 3 2 -2 2 F dxy 2.235 2 1 -1 8 + 4554 304 1 Fe 9 3 2 -1 2 F dyz 2.235 2 1 -1 9 + 4555 304 1 Fe 10 3 2 0 2 F dz2 2.235 2 1 -1 10 + 4556 304 1 Fe 11 3 2 1 2 F dxz 2.235 2 1 -1 11 + 4557 304 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 1 -1 12 + 4558 304 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 1 -1 13 + 4559 304 1 Fe 14 4 1 0 1 T Ppz 6.001 2 1 -1 14 + 4560 304 1 Fe 15 4 1 1 1 T Ppx 6.001 2 1 -1 15 + 4561 305 1 Fe 1 4 0 0 1 F s 6.001 3 1 -1 1 + 4562 305 1 Fe 2 4 0 0 2 F s 5.853 3 1 -1 2 + 4563 305 1 Fe 3 3 2 -2 1 F dxy 4.792 3 1 -1 3 + 4564 305 1 Fe 4 3 2 -1 1 F dyz 4.792 3 1 -1 4 + 4565 305 1 Fe 5 3 2 0 1 F dz2 4.792 3 1 -1 5 + 4566 305 1 Fe 6 3 2 1 1 F dxz 4.792 3 1 -1 6 + 4567 305 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 1 -1 7 + 4568 305 1 Fe 8 3 2 -2 2 F dxy 2.235 3 1 -1 8 + 4569 305 1 Fe 9 3 2 -1 2 F dyz 2.235 3 1 -1 9 + 4570 305 1 Fe 10 3 2 0 2 F dz2 2.235 3 1 -1 10 + 4571 305 1 Fe 11 3 2 1 2 F dxz 2.235 3 1 -1 11 + 4572 305 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 1 -1 12 + 4573 305 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 1 -1 13 + 4574 305 1 Fe 14 4 1 0 1 T Ppz 6.001 3 1 -1 14 + 4575 305 1 Fe 15 4 1 1 1 T Ppx 6.001 3 1 -1 15 + 4576 306 1 Fe 1 4 0 0 1 F s 6.001 -3 1 -1 1 + 4577 306 1 Fe 2 4 0 0 2 F s 5.853 -3 1 -1 2 + 4578 306 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 1 -1 3 + 4579 306 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 1 -1 4 + 4580 306 1 Fe 5 3 2 0 1 F dz2 4.792 -3 1 -1 5 + 4581 306 1 Fe 6 3 2 1 1 F dxz 4.792 -3 1 -1 6 + 4582 306 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 1 -1 7 + 4583 306 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 1 -1 8 + 4584 306 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 1 -1 9 + 4585 306 1 Fe 10 3 2 0 2 F dz2 2.235 -3 1 -1 10 + 4586 306 1 Fe 11 3 2 1 2 F dxz 2.235 -3 1 -1 11 + 4587 306 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 1 -1 12 + 4588 306 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 1 -1 13 + 4589 306 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 1 -1 14 + 4590 306 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 1 -1 15 + 4591 307 1 Fe 1 4 0 0 1 F s 6.001 -2 1 -1 1 + 4592 307 1 Fe 2 4 0 0 2 F s 5.853 -2 1 -1 2 + 4593 307 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 1 -1 3 + 4594 307 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 1 -1 4 + 4595 307 1 Fe 5 3 2 0 1 F dz2 4.792 -2 1 -1 5 + 4596 307 1 Fe 6 3 2 1 1 F dxz 4.792 -2 1 -1 6 + 4597 307 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 1 -1 7 + 4598 307 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 1 -1 8 + 4599 307 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 1 -1 9 + 4600 307 1 Fe 10 3 2 0 2 F dz2 2.235 -2 1 -1 10 + 4601 307 1 Fe 11 3 2 1 2 F dxz 2.235 -2 1 -1 11 + 4602 307 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 1 -1 12 + 4603 307 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 1 -1 13 + 4604 307 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 1 -1 14 + 4605 307 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 1 -1 15 + 4606 308 1 Fe 1 4 0 0 1 F s 6.001 -1 1 -1 1 + 4607 308 1 Fe 2 4 0 0 2 F s 5.853 -1 1 -1 2 + 4608 308 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 1 -1 3 + 4609 308 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 1 -1 4 + 4610 308 1 Fe 5 3 2 0 1 F dz2 4.792 -1 1 -1 5 + 4611 308 1 Fe 6 3 2 1 1 F dxz 4.792 -1 1 -1 6 + 4612 308 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 1 -1 7 + 4613 308 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 1 -1 8 + 4614 308 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 1 -1 9 + 4615 308 1 Fe 10 3 2 0 2 F dz2 2.235 -1 1 -1 10 + 4616 308 1 Fe 11 3 2 1 2 F dxz 2.235 -1 1 -1 11 + 4617 308 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 1 -1 12 + 4618 308 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 1 -1 13 + 4619 308 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 1 -1 14 + 4620 308 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 1 -1 15 + 4621 309 1 Fe 1 4 0 0 1 F s 6.001 0 2 -1 1 + 4622 309 1 Fe 2 4 0 0 2 F s 5.853 0 2 -1 2 + 4623 309 1 Fe 3 3 2 -2 1 F dxy 4.792 0 2 -1 3 + 4624 309 1 Fe 4 3 2 -1 1 F dyz 4.792 0 2 -1 4 + 4625 309 1 Fe 5 3 2 0 1 F dz2 4.792 0 2 -1 5 + 4626 309 1 Fe 6 3 2 1 1 F dxz 4.792 0 2 -1 6 + 4627 309 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 2 -1 7 + 4628 309 1 Fe 8 3 2 -2 2 F dxy 2.235 0 2 -1 8 + 4629 309 1 Fe 9 3 2 -1 2 F dyz 2.235 0 2 -1 9 + 4630 309 1 Fe 10 3 2 0 2 F dz2 2.235 0 2 -1 10 + 4631 309 1 Fe 11 3 2 1 2 F dxz 2.235 0 2 -1 11 + 4632 309 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 2 -1 12 + 4633 309 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 2 -1 13 + 4634 309 1 Fe 14 4 1 0 1 T Ppz 6.001 0 2 -1 14 + 4635 309 1 Fe 15 4 1 1 1 T Ppx 6.001 0 2 -1 15 + 4636 310 1 Fe 1 4 0 0 1 F s 6.001 1 2 -1 1 + 4637 310 1 Fe 2 4 0 0 2 F s 5.853 1 2 -1 2 + 4638 310 1 Fe 3 3 2 -2 1 F dxy 4.792 1 2 -1 3 + 4639 310 1 Fe 4 3 2 -1 1 F dyz 4.792 1 2 -1 4 + 4640 310 1 Fe 5 3 2 0 1 F dz2 4.792 1 2 -1 5 + 4641 310 1 Fe 6 3 2 1 1 F dxz 4.792 1 2 -1 6 + 4642 310 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 2 -1 7 + 4643 310 1 Fe 8 3 2 -2 2 F dxy 2.235 1 2 -1 8 + 4644 310 1 Fe 9 3 2 -1 2 F dyz 2.235 1 2 -1 9 + 4645 310 1 Fe 10 3 2 0 2 F dz2 2.235 1 2 -1 10 + 4646 310 1 Fe 11 3 2 1 2 F dxz 2.235 1 2 -1 11 + 4647 310 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 2 -1 12 + 4648 310 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 2 -1 13 + 4649 310 1 Fe 14 4 1 0 1 T Ppz 6.001 1 2 -1 14 + 4650 310 1 Fe 15 4 1 1 1 T Ppx 6.001 1 2 -1 15 + 4651 311 1 Fe 1 4 0 0 1 F s 6.001 2 2 -1 1 + 4652 311 1 Fe 2 4 0 0 2 F s 5.853 2 2 -1 2 + 4653 311 1 Fe 3 3 2 -2 1 F dxy 4.792 2 2 -1 3 + 4654 311 1 Fe 4 3 2 -1 1 F dyz 4.792 2 2 -1 4 + 4655 311 1 Fe 5 3 2 0 1 F dz2 4.792 2 2 -1 5 + 4656 311 1 Fe 6 3 2 1 1 F dxz 4.792 2 2 -1 6 + 4657 311 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 2 -1 7 + 4658 311 1 Fe 8 3 2 -2 2 F dxy 2.235 2 2 -1 8 + 4659 311 1 Fe 9 3 2 -1 2 F dyz 2.235 2 2 -1 9 + 4660 311 1 Fe 10 3 2 0 2 F dz2 2.235 2 2 -1 10 + 4661 311 1 Fe 11 3 2 1 2 F dxz 2.235 2 2 -1 11 + 4662 311 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 2 -1 12 + 4663 311 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 2 -1 13 + 4664 311 1 Fe 14 4 1 0 1 T Ppz 6.001 2 2 -1 14 + 4665 311 1 Fe 15 4 1 1 1 T Ppx 6.001 2 2 -1 15 + 4666 312 1 Fe 1 4 0 0 1 F s 6.001 3 2 -1 1 + 4667 312 1 Fe 2 4 0 0 2 F s 5.853 3 2 -1 2 + 4668 312 1 Fe 3 3 2 -2 1 F dxy 4.792 3 2 -1 3 + 4669 312 1 Fe 4 3 2 -1 1 F dyz 4.792 3 2 -1 4 + 4670 312 1 Fe 5 3 2 0 1 F dz2 4.792 3 2 -1 5 + 4671 312 1 Fe 6 3 2 1 1 F dxz 4.792 3 2 -1 6 + 4672 312 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 2 -1 7 + 4673 312 1 Fe 8 3 2 -2 2 F dxy 2.235 3 2 -1 8 + 4674 312 1 Fe 9 3 2 -1 2 F dyz 2.235 3 2 -1 9 + 4675 312 1 Fe 10 3 2 0 2 F dz2 2.235 3 2 -1 10 + 4676 312 1 Fe 11 3 2 1 2 F dxz 2.235 3 2 -1 11 + 4677 312 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 2 -1 12 + 4678 312 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 2 -1 13 + 4679 312 1 Fe 14 4 1 0 1 T Ppz 6.001 3 2 -1 14 + 4680 312 1 Fe 15 4 1 1 1 T Ppx 6.001 3 2 -1 15 + 4681 313 1 Fe 1 4 0 0 1 F s 6.001 -3 2 -1 1 + 4682 313 1 Fe 2 4 0 0 2 F s 5.853 -3 2 -1 2 + 4683 313 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 2 -1 3 + 4684 313 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 2 -1 4 + 4685 313 1 Fe 5 3 2 0 1 F dz2 4.792 -3 2 -1 5 + 4686 313 1 Fe 6 3 2 1 1 F dxz 4.792 -3 2 -1 6 + 4687 313 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 2 -1 7 + 4688 313 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 2 -1 8 + 4689 313 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 2 -1 9 + 4690 313 1 Fe 10 3 2 0 2 F dz2 2.235 -3 2 -1 10 + 4691 313 1 Fe 11 3 2 1 2 F dxz 2.235 -3 2 -1 11 + 4692 313 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 2 -1 12 + 4693 313 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 2 -1 13 + 4694 313 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 2 -1 14 + 4695 313 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 2 -1 15 + 4696 314 1 Fe 1 4 0 0 1 F s 6.001 -2 2 -1 1 + 4697 314 1 Fe 2 4 0 0 2 F s 5.853 -2 2 -1 2 + 4698 314 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 2 -1 3 + 4699 314 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 2 -1 4 + 4700 314 1 Fe 5 3 2 0 1 F dz2 4.792 -2 2 -1 5 + 4701 314 1 Fe 6 3 2 1 1 F dxz 4.792 -2 2 -1 6 + 4702 314 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 2 -1 7 + 4703 314 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 2 -1 8 + 4704 314 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 2 -1 9 + 4705 314 1 Fe 10 3 2 0 2 F dz2 2.235 -2 2 -1 10 + 4706 314 1 Fe 11 3 2 1 2 F dxz 2.235 -2 2 -1 11 + 4707 314 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 2 -1 12 + 4708 314 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 2 -1 13 + 4709 314 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 2 -1 14 + 4710 314 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 2 -1 15 + 4711 315 1 Fe 1 4 0 0 1 F s 6.001 -1 2 -1 1 + 4712 315 1 Fe 2 4 0 0 2 F s 5.853 -1 2 -1 2 + 4713 315 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 2 -1 3 + 4714 315 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 2 -1 4 + 4715 315 1 Fe 5 3 2 0 1 F dz2 4.792 -1 2 -1 5 + 4716 315 1 Fe 6 3 2 1 1 F dxz 4.792 -1 2 -1 6 + 4717 315 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 2 -1 7 + 4718 315 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 2 -1 8 + 4719 315 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 2 -1 9 + 4720 315 1 Fe 10 3 2 0 2 F dz2 2.235 -1 2 -1 10 + 4721 315 1 Fe 11 3 2 1 2 F dxz 2.235 -1 2 -1 11 + 4722 315 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 2 -1 12 + 4723 315 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 2 -1 13 + 4724 315 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 2 -1 14 + 4725 315 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 2 -1 15 + 4726 316 1 Fe 1 4 0 0 1 F s 6.001 0 3 -1 1 + 4727 316 1 Fe 2 4 0 0 2 F s 5.853 0 3 -1 2 + 4728 316 1 Fe 3 3 2 -2 1 F dxy 4.792 0 3 -1 3 + 4729 316 1 Fe 4 3 2 -1 1 F dyz 4.792 0 3 -1 4 + 4730 316 1 Fe 5 3 2 0 1 F dz2 4.792 0 3 -1 5 + 4731 316 1 Fe 6 3 2 1 1 F dxz 4.792 0 3 -1 6 + 4732 316 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 3 -1 7 + 4733 316 1 Fe 8 3 2 -2 2 F dxy 2.235 0 3 -1 8 + 4734 316 1 Fe 9 3 2 -1 2 F dyz 2.235 0 3 -1 9 + 4735 316 1 Fe 10 3 2 0 2 F dz2 2.235 0 3 -1 10 + 4736 316 1 Fe 11 3 2 1 2 F dxz 2.235 0 3 -1 11 + 4737 316 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 3 -1 12 + 4738 316 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 3 -1 13 + 4739 316 1 Fe 14 4 1 0 1 T Ppz 6.001 0 3 -1 14 + 4740 316 1 Fe 15 4 1 1 1 T Ppx 6.001 0 3 -1 15 + 4741 317 1 Fe 1 4 0 0 1 F s 6.001 1 3 -1 1 + 4742 317 1 Fe 2 4 0 0 2 F s 5.853 1 3 -1 2 + 4743 317 1 Fe 3 3 2 -2 1 F dxy 4.792 1 3 -1 3 + 4744 317 1 Fe 4 3 2 -1 1 F dyz 4.792 1 3 -1 4 + 4745 317 1 Fe 5 3 2 0 1 F dz2 4.792 1 3 -1 5 + 4746 317 1 Fe 6 3 2 1 1 F dxz 4.792 1 3 -1 6 + 4747 317 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 3 -1 7 + 4748 317 1 Fe 8 3 2 -2 2 F dxy 2.235 1 3 -1 8 + 4749 317 1 Fe 9 3 2 -1 2 F dyz 2.235 1 3 -1 9 + 4750 317 1 Fe 10 3 2 0 2 F dz2 2.235 1 3 -1 10 + 4751 317 1 Fe 11 3 2 1 2 F dxz 2.235 1 3 -1 11 + 4752 317 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 3 -1 12 + 4753 317 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 3 -1 13 + 4754 317 1 Fe 14 4 1 0 1 T Ppz 6.001 1 3 -1 14 + 4755 317 1 Fe 15 4 1 1 1 T Ppx 6.001 1 3 -1 15 + 4756 318 1 Fe 1 4 0 0 1 F s 6.001 2 3 -1 1 + 4757 318 1 Fe 2 4 0 0 2 F s 5.853 2 3 -1 2 + 4758 318 1 Fe 3 3 2 -2 1 F dxy 4.792 2 3 -1 3 + 4759 318 1 Fe 4 3 2 -1 1 F dyz 4.792 2 3 -1 4 + 4760 318 1 Fe 5 3 2 0 1 F dz2 4.792 2 3 -1 5 + 4761 318 1 Fe 6 3 2 1 1 F dxz 4.792 2 3 -1 6 + 4762 318 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 3 -1 7 + 4763 318 1 Fe 8 3 2 -2 2 F dxy 2.235 2 3 -1 8 + 4764 318 1 Fe 9 3 2 -1 2 F dyz 2.235 2 3 -1 9 + 4765 318 1 Fe 10 3 2 0 2 F dz2 2.235 2 3 -1 10 + 4766 318 1 Fe 11 3 2 1 2 F dxz 2.235 2 3 -1 11 + 4767 318 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 3 -1 12 + 4768 318 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 3 -1 13 + 4769 318 1 Fe 14 4 1 0 1 T Ppz 6.001 2 3 -1 14 + 4770 318 1 Fe 15 4 1 1 1 T Ppx 6.001 2 3 -1 15 + 4771 319 1 Fe 1 4 0 0 1 F s 6.001 3 3 -1 1 + 4772 319 1 Fe 2 4 0 0 2 F s 5.853 3 3 -1 2 + 4773 319 1 Fe 3 3 2 -2 1 F dxy 4.792 3 3 -1 3 + 4774 319 1 Fe 4 3 2 -1 1 F dyz 4.792 3 3 -1 4 + 4775 319 1 Fe 5 3 2 0 1 F dz2 4.792 3 3 -1 5 + 4776 319 1 Fe 6 3 2 1 1 F dxz 4.792 3 3 -1 6 + 4777 319 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 3 -1 7 + 4778 319 1 Fe 8 3 2 -2 2 F dxy 2.235 3 3 -1 8 + 4779 319 1 Fe 9 3 2 -1 2 F dyz 2.235 3 3 -1 9 + 4780 319 1 Fe 10 3 2 0 2 F dz2 2.235 3 3 -1 10 + 4781 319 1 Fe 11 3 2 1 2 F dxz 2.235 3 3 -1 11 + 4782 319 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 3 -1 12 + 4783 319 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 3 -1 13 + 4784 319 1 Fe 14 4 1 0 1 T Ppz 6.001 3 3 -1 14 + 4785 319 1 Fe 15 4 1 1 1 T Ppx 6.001 3 3 -1 15 + 4786 320 1 Fe 1 4 0 0 1 F s 6.001 -3 3 -1 1 + 4787 320 1 Fe 2 4 0 0 2 F s 5.853 -3 3 -1 2 + 4788 320 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 3 -1 3 + 4789 320 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 3 -1 4 + 4790 320 1 Fe 5 3 2 0 1 F dz2 4.792 -3 3 -1 5 + 4791 320 1 Fe 6 3 2 1 1 F dxz 4.792 -3 3 -1 6 + 4792 320 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 3 -1 7 + 4793 320 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 3 -1 8 + 4794 320 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 3 -1 9 + 4795 320 1 Fe 10 3 2 0 2 F dz2 2.235 -3 3 -1 10 + 4796 320 1 Fe 11 3 2 1 2 F dxz 2.235 -3 3 -1 11 + 4797 320 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 3 -1 12 + 4798 320 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 3 -1 13 + 4799 320 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 3 -1 14 + 4800 320 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 3 -1 15 + 4801 321 1 Fe 1 4 0 0 1 F s 6.001 -2 3 -1 1 + 4802 321 1 Fe 2 4 0 0 2 F s 5.853 -2 3 -1 2 + 4803 321 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 3 -1 3 + 4804 321 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 3 -1 4 + 4805 321 1 Fe 5 3 2 0 1 F dz2 4.792 -2 3 -1 5 + 4806 321 1 Fe 6 3 2 1 1 F dxz 4.792 -2 3 -1 6 + 4807 321 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 3 -1 7 + 4808 321 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 3 -1 8 + 4809 321 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 3 -1 9 + 4810 321 1 Fe 10 3 2 0 2 F dz2 2.235 -2 3 -1 10 + 4811 321 1 Fe 11 3 2 1 2 F dxz 2.235 -2 3 -1 11 + 4812 321 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 3 -1 12 + 4813 321 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 3 -1 13 + 4814 321 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 3 -1 14 + 4815 321 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 3 -1 15 + 4816 322 1 Fe 1 4 0 0 1 F s 6.001 -1 3 -1 1 + 4817 322 1 Fe 2 4 0 0 2 F s 5.853 -1 3 -1 2 + 4818 322 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 3 -1 3 + 4819 322 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 3 -1 4 + 4820 322 1 Fe 5 3 2 0 1 F dz2 4.792 -1 3 -1 5 + 4821 322 1 Fe 6 3 2 1 1 F dxz 4.792 -1 3 -1 6 + 4822 322 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 3 -1 7 + 4823 322 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 3 -1 8 + 4824 322 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 3 -1 9 + 4825 322 1 Fe 10 3 2 0 2 F dz2 2.235 -1 3 -1 10 + 4826 322 1 Fe 11 3 2 1 2 F dxz 2.235 -1 3 -1 11 + 4827 322 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 3 -1 12 + 4828 322 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 3 -1 13 + 4829 322 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 3 -1 14 + 4830 322 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 3 -1 15 + 4831 323 1 Fe 1 4 0 0 1 F s 6.001 0 -3 -1 1 + 4832 323 1 Fe 2 4 0 0 2 F s 5.853 0 -3 -1 2 + 4833 323 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -3 -1 3 + 4834 323 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -3 -1 4 + 4835 323 1 Fe 5 3 2 0 1 F dz2 4.792 0 -3 -1 5 + 4836 323 1 Fe 6 3 2 1 1 F dxz 4.792 0 -3 -1 6 + 4837 323 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -3 -1 7 + 4838 323 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -3 -1 8 + 4839 323 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -3 -1 9 + 4840 323 1 Fe 10 3 2 0 2 F dz2 2.235 0 -3 -1 10 + 4841 323 1 Fe 11 3 2 1 2 F dxz 2.235 0 -3 -1 11 + 4842 323 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -3 -1 12 + 4843 323 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -3 -1 13 + 4844 323 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -3 -1 14 + 4845 323 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -3 -1 15 + 4846 324 1 Fe 1 4 0 0 1 F s 6.001 1 -3 -1 1 + 4847 324 1 Fe 2 4 0 0 2 F s 5.853 1 -3 -1 2 + 4848 324 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -3 -1 3 + 4849 324 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -3 -1 4 + 4850 324 1 Fe 5 3 2 0 1 F dz2 4.792 1 -3 -1 5 + 4851 324 1 Fe 6 3 2 1 1 F dxz 4.792 1 -3 -1 6 + 4852 324 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -3 -1 7 + 4853 324 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -3 -1 8 + 4854 324 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -3 -1 9 + 4855 324 1 Fe 10 3 2 0 2 F dz2 2.235 1 -3 -1 10 + 4856 324 1 Fe 11 3 2 1 2 F dxz 2.235 1 -3 -1 11 + 4857 324 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -3 -1 12 + 4858 324 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -3 -1 13 + 4859 324 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -3 -1 14 + 4860 324 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -3 -1 15 + 4861 325 1 Fe 1 4 0 0 1 F s 6.001 2 -3 -1 1 + 4862 325 1 Fe 2 4 0 0 2 F s 5.853 2 -3 -1 2 + 4863 325 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -3 -1 3 + 4864 325 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -3 -1 4 + 4865 325 1 Fe 5 3 2 0 1 F dz2 4.792 2 -3 -1 5 + 4866 325 1 Fe 6 3 2 1 1 F dxz 4.792 2 -3 -1 6 + 4867 325 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -3 -1 7 + 4868 325 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -3 -1 8 + 4869 325 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -3 -1 9 + 4870 325 1 Fe 10 3 2 0 2 F dz2 2.235 2 -3 -1 10 + 4871 325 1 Fe 11 3 2 1 2 F dxz 2.235 2 -3 -1 11 + 4872 325 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -3 -1 12 + 4873 325 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -3 -1 13 + 4874 325 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -3 -1 14 + 4875 325 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -3 -1 15 + 4876 326 1 Fe 1 4 0 0 1 F s 6.001 3 -3 -1 1 + 4877 326 1 Fe 2 4 0 0 2 F s 5.853 3 -3 -1 2 + 4878 326 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -3 -1 3 + 4879 326 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -3 -1 4 + 4880 326 1 Fe 5 3 2 0 1 F dz2 4.792 3 -3 -1 5 + 4881 326 1 Fe 6 3 2 1 1 F dxz 4.792 3 -3 -1 6 + 4882 326 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -3 -1 7 + 4883 326 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -3 -1 8 + 4884 326 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -3 -1 9 + 4885 326 1 Fe 10 3 2 0 2 F dz2 2.235 3 -3 -1 10 + 4886 326 1 Fe 11 3 2 1 2 F dxz 2.235 3 -3 -1 11 + 4887 326 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -3 -1 12 + 4888 326 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -3 -1 13 + 4889 326 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -3 -1 14 + 4890 326 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -3 -1 15 + 4891 327 1 Fe 1 4 0 0 1 F s 6.001 -3 -3 -1 1 + 4892 327 1 Fe 2 4 0 0 2 F s 5.853 -3 -3 -1 2 + 4893 327 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -3 -1 3 + 4894 327 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -3 -1 4 + 4895 327 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -3 -1 5 + 4896 327 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -3 -1 6 + 4897 327 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -3 -1 7 + 4898 327 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -3 -1 8 + 4899 327 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -3 -1 9 + 4900 327 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -3 -1 10 + 4901 327 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -3 -1 11 + 4902 327 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -3 -1 12 + 4903 327 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -3 -1 13 + 4904 327 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -3 -1 14 + 4905 327 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -3 -1 15 + 4906 328 1 Fe 1 4 0 0 1 F s 6.001 -2 -3 -1 1 + 4907 328 1 Fe 2 4 0 0 2 F s 5.853 -2 -3 -1 2 + 4908 328 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -3 -1 3 + 4909 328 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -3 -1 4 + 4910 328 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -3 -1 5 + 4911 328 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -3 -1 6 + 4912 328 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -3 -1 7 + 4913 328 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -3 -1 8 + 4914 328 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -3 -1 9 + 4915 328 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -3 -1 10 + 4916 328 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -3 -1 11 + 4917 328 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -3 -1 12 + 4918 328 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -3 -1 13 + 4919 328 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -3 -1 14 + 4920 328 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -3 -1 15 + 4921 329 1 Fe 1 4 0 0 1 F s 6.001 -1 -3 -1 1 + 4922 329 1 Fe 2 4 0 0 2 F s 5.853 -1 -3 -1 2 + 4923 329 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -3 -1 3 + 4924 329 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -3 -1 4 + 4925 329 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -3 -1 5 + 4926 329 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -3 -1 6 + 4927 329 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -3 -1 7 + 4928 329 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -3 -1 8 + 4929 329 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -3 -1 9 + 4930 329 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -3 -1 10 + 4931 329 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -3 -1 11 + 4932 329 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -3 -1 12 + 4933 329 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -3 -1 13 + 4934 329 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -3 -1 14 + 4935 329 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -3 -1 15 + 4936 330 1 Fe 1 4 0 0 1 F s 6.001 0 -2 -1 1 + 4937 330 1 Fe 2 4 0 0 2 F s 5.853 0 -2 -1 2 + 4938 330 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -2 -1 3 + 4939 330 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -2 -1 4 + 4940 330 1 Fe 5 3 2 0 1 F dz2 4.792 0 -2 -1 5 + 4941 330 1 Fe 6 3 2 1 1 F dxz 4.792 0 -2 -1 6 + 4942 330 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -2 -1 7 + 4943 330 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -2 -1 8 + 4944 330 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -2 -1 9 + 4945 330 1 Fe 10 3 2 0 2 F dz2 2.235 0 -2 -1 10 + 4946 330 1 Fe 11 3 2 1 2 F dxz 2.235 0 -2 -1 11 + 4947 330 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -2 -1 12 + 4948 330 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -2 -1 13 + 4949 330 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -2 -1 14 + 4950 330 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -2 -1 15 + 4951 331 1 Fe 1 4 0 0 1 F s 6.001 1 -2 -1 1 + 4952 331 1 Fe 2 4 0 0 2 F s 5.853 1 -2 -1 2 + 4953 331 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -2 -1 3 + 4954 331 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -2 -1 4 + 4955 331 1 Fe 5 3 2 0 1 F dz2 4.792 1 -2 -1 5 + 4956 331 1 Fe 6 3 2 1 1 F dxz 4.792 1 -2 -1 6 + 4957 331 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -2 -1 7 + 4958 331 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -2 -1 8 + 4959 331 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -2 -1 9 + 4960 331 1 Fe 10 3 2 0 2 F dz2 2.235 1 -2 -1 10 + 4961 331 1 Fe 11 3 2 1 2 F dxz 2.235 1 -2 -1 11 + 4962 331 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -2 -1 12 + 4963 331 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -2 -1 13 + 4964 331 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -2 -1 14 + 4965 331 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -2 -1 15 + 4966 332 1 Fe 1 4 0 0 1 F s 6.001 2 -2 -1 1 + 4967 332 1 Fe 2 4 0 0 2 F s 5.853 2 -2 -1 2 + 4968 332 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -2 -1 3 + 4969 332 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -2 -1 4 + 4970 332 1 Fe 5 3 2 0 1 F dz2 4.792 2 -2 -1 5 + 4971 332 1 Fe 6 3 2 1 1 F dxz 4.792 2 -2 -1 6 + 4972 332 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -2 -1 7 + 4973 332 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -2 -1 8 + 4974 332 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -2 -1 9 + 4975 332 1 Fe 10 3 2 0 2 F dz2 2.235 2 -2 -1 10 + 4976 332 1 Fe 11 3 2 1 2 F dxz 2.235 2 -2 -1 11 + 4977 332 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -2 -1 12 + 4978 332 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -2 -1 13 + 4979 332 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -2 -1 14 + 4980 332 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -2 -1 15 + 4981 333 1 Fe 1 4 0 0 1 F s 6.001 3 -2 -1 1 + 4982 333 1 Fe 2 4 0 0 2 F s 5.853 3 -2 -1 2 + 4983 333 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -2 -1 3 + 4984 333 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -2 -1 4 + 4985 333 1 Fe 5 3 2 0 1 F dz2 4.792 3 -2 -1 5 + 4986 333 1 Fe 6 3 2 1 1 F dxz 4.792 3 -2 -1 6 + 4987 333 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -2 -1 7 + 4988 333 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -2 -1 8 + 4989 333 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -2 -1 9 + 4990 333 1 Fe 10 3 2 0 2 F dz2 2.235 3 -2 -1 10 + 4991 333 1 Fe 11 3 2 1 2 F dxz 2.235 3 -2 -1 11 + 4992 333 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -2 -1 12 + 4993 333 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -2 -1 13 + 4994 333 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -2 -1 14 + 4995 333 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -2 -1 15 + 4996 334 1 Fe 1 4 0 0 1 F s 6.001 -3 -2 -1 1 + 4997 334 1 Fe 2 4 0 0 2 F s 5.853 -3 -2 -1 2 + 4998 334 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -2 -1 3 + 4999 334 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -2 -1 4 + 5000 334 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -2 -1 5 + 5001 334 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -2 -1 6 + 5002 334 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -2 -1 7 + 5003 334 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -2 -1 8 + 5004 334 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -2 -1 9 + 5005 334 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -2 -1 10 + 5006 334 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -2 -1 11 + 5007 334 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -2 -1 12 + 5008 334 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -2 -1 13 + 5009 334 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -2 -1 14 + 5010 334 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -2 -1 15 + 5011 335 1 Fe 1 4 0 0 1 F s 6.001 -2 -2 -1 1 + 5012 335 1 Fe 2 4 0 0 2 F s 5.853 -2 -2 -1 2 + 5013 335 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -2 -1 3 + 5014 335 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -2 -1 4 + 5015 335 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -2 -1 5 + 5016 335 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -2 -1 6 + 5017 335 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -2 -1 7 + 5018 335 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -2 -1 8 + 5019 335 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -2 -1 9 + 5020 335 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -2 -1 10 + 5021 335 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -2 -1 11 + 5022 335 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -2 -1 12 + 5023 335 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -2 -1 13 + 5024 335 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -2 -1 14 + 5025 335 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -2 -1 15 + 5026 336 1 Fe 1 4 0 0 1 F s 6.001 -1 -2 -1 1 + 5027 336 1 Fe 2 4 0 0 2 F s 5.853 -1 -2 -1 2 + 5028 336 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -2 -1 3 + 5029 336 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -2 -1 4 + 5030 336 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -2 -1 5 + 5031 336 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -2 -1 6 + 5032 336 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -2 -1 7 + 5033 336 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -2 -1 8 + 5034 336 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -2 -1 9 + 5035 336 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -2 -1 10 + 5036 336 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -2 -1 11 + 5037 336 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -2 -1 12 + 5038 336 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -2 -1 13 + 5039 336 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -2 -1 14 + 5040 336 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -2 -1 15 + 5041 337 1 Fe 1 4 0 0 1 F s 6.001 0 -1 -1 1 + 5042 337 1 Fe 2 4 0 0 2 F s 5.853 0 -1 -1 2 + 5043 337 1 Fe 3 3 2 -2 1 F dxy 4.792 0 -1 -1 3 + 5044 337 1 Fe 4 3 2 -1 1 F dyz 4.792 0 -1 -1 4 + 5045 337 1 Fe 5 3 2 0 1 F dz2 4.792 0 -1 -1 5 + 5046 337 1 Fe 6 3 2 1 1 F dxz 4.792 0 -1 -1 6 + 5047 337 1 Fe 7 3 2 2 1 F dx2-y2 4.792 0 -1 -1 7 + 5048 337 1 Fe 8 3 2 -2 2 F dxy 2.235 0 -1 -1 8 + 5049 337 1 Fe 9 3 2 -1 2 F dyz 2.235 0 -1 -1 9 + 5050 337 1 Fe 10 3 2 0 2 F dz2 2.235 0 -1 -1 10 + 5051 337 1 Fe 11 3 2 1 2 F dxz 2.235 0 -1 -1 11 + 5052 337 1 Fe 12 3 2 2 2 F dx2-y2 2.235 0 -1 -1 12 + 5053 337 1 Fe 13 4 1 -1 1 T Ppy 6.001 0 -1 -1 13 + 5054 337 1 Fe 14 4 1 0 1 T Ppz 6.001 0 -1 -1 14 + 5055 337 1 Fe 15 4 1 1 1 T Ppx 6.001 0 -1 -1 15 + 5056 338 1 Fe 1 4 0 0 1 F s 6.001 1 -1 -1 1 + 5057 338 1 Fe 2 4 0 0 2 F s 5.853 1 -1 -1 2 + 5058 338 1 Fe 3 3 2 -2 1 F dxy 4.792 1 -1 -1 3 + 5059 338 1 Fe 4 3 2 -1 1 F dyz 4.792 1 -1 -1 4 + 5060 338 1 Fe 5 3 2 0 1 F dz2 4.792 1 -1 -1 5 + 5061 338 1 Fe 6 3 2 1 1 F dxz 4.792 1 -1 -1 6 + 5062 338 1 Fe 7 3 2 2 1 F dx2-y2 4.792 1 -1 -1 7 + 5063 338 1 Fe 8 3 2 -2 2 F dxy 2.235 1 -1 -1 8 + 5064 338 1 Fe 9 3 2 -1 2 F dyz 2.235 1 -1 -1 9 + 5065 338 1 Fe 10 3 2 0 2 F dz2 2.235 1 -1 -1 10 + 5066 338 1 Fe 11 3 2 1 2 F dxz 2.235 1 -1 -1 11 + 5067 338 1 Fe 12 3 2 2 2 F dx2-y2 2.235 1 -1 -1 12 + 5068 338 1 Fe 13 4 1 -1 1 T Ppy 6.001 1 -1 -1 13 + 5069 338 1 Fe 14 4 1 0 1 T Ppz 6.001 1 -1 -1 14 + 5070 338 1 Fe 15 4 1 1 1 T Ppx 6.001 1 -1 -1 15 + 5071 339 1 Fe 1 4 0 0 1 F s 6.001 2 -1 -1 1 + 5072 339 1 Fe 2 4 0 0 2 F s 5.853 2 -1 -1 2 + 5073 339 1 Fe 3 3 2 -2 1 F dxy 4.792 2 -1 -1 3 + 5074 339 1 Fe 4 3 2 -1 1 F dyz 4.792 2 -1 -1 4 + 5075 339 1 Fe 5 3 2 0 1 F dz2 4.792 2 -1 -1 5 + 5076 339 1 Fe 6 3 2 1 1 F dxz 4.792 2 -1 -1 6 + 5077 339 1 Fe 7 3 2 2 1 F dx2-y2 4.792 2 -1 -1 7 + 5078 339 1 Fe 8 3 2 -2 2 F dxy 2.235 2 -1 -1 8 + 5079 339 1 Fe 9 3 2 -1 2 F dyz 2.235 2 -1 -1 9 + 5080 339 1 Fe 10 3 2 0 2 F dz2 2.235 2 -1 -1 10 + 5081 339 1 Fe 11 3 2 1 2 F dxz 2.235 2 -1 -1 11 + 5082 339 1 Fe 12 3 2 2 2 F dx2-y2 2.235 2 -1 -1 12 + 5083 339 1 Fe 13 4 1 -1 1 T Ppy 6.001 2 -1 -1 13 + 5084 339 1 Fe 14 4 1 0 1 T Ppz 6.001 2 -1 -1 14 + 5085 339 1 Fe 15 4 1 1 1 T Ppx 6.001 2 -1 -1 15 + 5086 340 1 Fe 1 4 0 0 1 F s 6.001 3 -1 -1 1 + 5087 340 1 Fe 2 4 0 0 2 F s 5.853 3 -1 -1 2 + 5088 340 1 Fe 3 3 2 -2 1 F dxy 4.792 3 -1 -1 3 + 5089 340 1 Fe 4 3 2 -1 1 F dyz 4.792 3 -1 -1 4 + 5090 340 1 Fe 5 3 2 0 1 F dz2 4.792 3 -1 -1 5 + 5091 340 1 Fe 6 3 2 1 1 F dxz 4.792 3 -1 -1 6 + 5092 340 1 Fe 7 3 2 2 1 F dx2-y2 4.792 3 -1 -1 7 + 5093 340 1 Fe 8 3 2 -2 2 F dxy 2.235 3 -1 -1 8 + 5094 340 1 Fe 9 3 2 -1 2 F dyz 2.235 3 -1 -1 9 + 5095 340 1 Fe 10 3 2 0 2 F dz2 2.235 3 -1 -1 10 + 5096 340 1 Fe 11 3 2 1 2 F dxz 2.235 3 -1 -1 11 + 5097 340 1 Fe 12 3 2 2 2 F dx2-y2 2.235 3 -1 -1 12 + 5098 340 1 Fe 13 4 1 -1 1 T Ppy 6.001 3 -1 -1 13 + 5099 340 1 Fe 14 4 1 0 1 T Ppz 6.001 3 -1 -1 14 + 5100 340 1 Fe 15 4 1 1 1 T Ppx 6.001 3 -1 -1 15 + 5101 341 1 Fe 1 4 0 0 1 F s 6.001 -3 -1 -1 1 + 5102 341 1 Fe 2 4 0 0 2 F s 5.853 -3 -1 -1 2 + 5103 341 1 Fe 3 3 2 -2 1 F dxy 4.792 -3 -1 -1 3 + 5104 341 1 Fe 4 3 2 -1 1 F dyz 4.792 -3 -1 -1 4 + 5105 341 1 Fe 5 3 2 0 1 F dz2 4.792 -3 -1 -1 5 + 5106 341 1 Fe 6 3 2 1 1 F dxz 4.792 -3 -1 -1 6 + 5107 341 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -3 -1 -1 7 + 5108 341 1 Fe 8 3 2 -2 2 F dxy 2.235 -3 -1 -1 8 + 5109 341 1 Fe 9 3 2 -1 2 F dyz 2.235 -3 -1 -1 9 + 5110 341 1 Fe 10 3 2 0 2 F dz2 2.235 -3 -1 -1 10 + 5111 341 1 Fe 11 3 2 1 2 F dxz 2.235 -3 -1 -1 11 + 5112 341 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -3 -1 -1 12 + 5113 341 1 Fe 13 4 1 -1 1 T Ppy 6.001 -3 -1 -1 13 + 5114 341 1 Fe 14 4 1 0 1 T Ppz 6.001 -3 -1 -1 14 + 5115 341 1 Fe 15 4 1 1 1 T Ppx 6.001 -3 -1 -1 15 + 5116 342 1 Fe 1 4 0 0 1 F s 6.001 -2 -1 -1 1 + 5117 342 1 Fe 2 4 0 0 2 F s 5.853 -2 -1 -1 2 + 5118 342 1 Fe 3 3 2 -2 1 F dxy 4.792 -2 -1 -1 3 + 5119 342 1 Fe 4 3 2 -1 1 F dyz 4.792 -2 -1 -1 4 + 5120 342 1 Fe 5 3 2 0 1 F dz2 4.792 -2 -1 -1 5 + 5121 342 1 Fe 6 3 2 1 1 F dxz 4.792 -2 -1 -1 6 + 5122 342 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -2 -1 -1 7 + 5123 342 1 Fe 8 3 2 -2 2 F dxy 2.235 -2 -1 -1 8 + 5124 342 1 Fe 9 3 2 -1 2 F dyz 2.235 -2 -1 -1 9 + 5125 342 1 Fe 10 3 2 0 2 F dz2 2.235 -2 -1 -1 10 + 5126 342 1 Fe 11 3 2 1 2 F dxz 2.235 -2 -1 -1 11 + 5127 342 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -2 -1 -1 12 + 5128 342 1 Fe 13 4 1 -1 1 T Ppy 6.001 -2 -1 -1 13 + 5129 342 1 Fe 14 4 1 0 1 T Ppz 6.001 -2 -1 -1 14 + 5130 342 1 Fe 15 4 1 1 1 T Ppx 6.001 -2 -1 -1 15 + 5131 343 1 Fe 1 4 0 0 1 F s 6.001 -1 -1 -1 1 + 5132 343 1 Fe 2 4 0 0 2 F s 5.853 -1 -1 -1 2 + 5133 343 1 Fe 3 3 2 -2 1 F dxy 4.792 -1 -1 -1 3 + 5134 343 1 Fe 4 3 2 -1 1 F dyz 4.792 -1 -1 -1 4 + 5135 343 1 Fe 5 3 2 0 1 F dz2 4.792 -1 -1 -1 5 + 5136 343 1 Fe 6 3 2 1 1 F dxz 4.792 -1 -1 -1 6 + 5137 343 1 Fe 7 3 2 2 1 F dx2-y2 4.792 -1 -1 -1 7 + 5138 343 1 Fe 8 3 2 -2 2 F dxy 2.235 -1 -1 -1 8 + 5139 343 1 Fe 9 3 2 -1 2 F dyz 2.235 -1 -1 -1 9 + 5140 343 1 Fe 10 3 2 0 2 F dz2 2.235 -1 -1 -1 10 + 5141 343 1 Fe 11 3 2 1 2 F dxz 2.235 -1 -1 -1 11 + 5142 343 1 Fe 12 3 2 2 2 F dx2-y2 2.235 -1 -1 -1 12 + 5143 343 1 Fe 13 4 1 -1 1 T Ppy 6.001 -1 -1 -1 13 + 5144 343 1 Fe 14 4 1 0 1 T Ppz 6.001 -1 -1 -1 14 + 5145 343 1 Fe 15 4 1 1 1 T Ppx 6.001 -1 -1 -1 15 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/parser/parser-siesta/Fe/Fe.STRUCT_OUT b/parser/parser-siesta/Fe/Fe.STRUCT_OUT new file mode 100644 index 0000000000000000000000000000000000000000..9dd99a6d6230cd6924ed9a346d2d235e0a00dafd --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.STRUCT_OUT @@ -0,0 +1,5 @@ + 1.435000000 1.435000000 1.435000000 + 1.435000000 -1.435000000 1.435000000 + 1.435000000 1.435000000 -1.435000000 + 1 + 1 26 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/Fe/Fe.XV b/parser/parser-siesta/Fe/Fe.XV new file mode 100644 index 0000000000000000000000000000000000000000..99fb21bf937589dffaa97ed0962d6051ac23de36 --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.XV @@ -0,0 +1,5 @@ + 2.711758070 2.711758070 2.711758070 0.000000000 0.000000000 0.000000000 + 2.711758070 -2.711758070 2.711758070 0.000000000 0.000000000 0.000000000 + 2.711758070 2.711758070 -2.711758070 0.000000000 0.000000000 0.000000000 + 1 + 1 26 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/Fe/Fe.alloc b/parser/parser-siesta/Fe/Fe.alloc new file mode 100644 index 0000000000000000000000000000000000000000..9e6460c945353dbceb45ead0898b4ba44eaa1665 --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.alloc @@ -0,0 +1,29 @@ + + +Allocation summary at 2016/07/07 09:12:30.315 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 0 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2016/07/07 09:12:30.316 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 1 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: diff --git a/parser/parser-siesta/Fe/Fe.bands b/parser/parser-siesta/Fe/Fe.bands new file mode 100644 index 0000000000000000000000000000000000000000..aa65d32439530303d8c8c99c35ad7b82e89c8e63 --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.bands @@ -0,0 +1,403 @@ + -5.89300246620492 + 0.000000000000000E+000 3.80018206581390 + -14.5636169769593 160.775728292615 + 15 2 131 + 0.000000 -14.5636 -8.2196 -8.2173 -8.2173 -7.0468 -7.0468 31.0569 31.0569 31.0746 31.0876 + 37.6604 37.6604 50.3861 50.3861 50.3898 -14.3942 -6.0405 -6.0295 -6.0295 -4.0724 + -4.0724 31.8847 31.8847 31.8957 33.4288 38.7135 38.7136 51.0320 51.0320 51.0397 + 0.028963 -14.5509 -8.2192 -8.2175 -8.2144 -7.0524 -7.0446 30.9449 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160.4475 -7.4860 -7.4796 -7.4796 -3.7754 -3.7754 + 4.1866 4.1916 4.1916 5.6110 49.1192 49.1192 54.7197 54.7197 54.7343 160.7757 + 5 + 0.000000 'Gamma' + 1.158508 'H' + 1.977696 'N' + 2.796885 'Gamma' + 3.800182 'P' diff --git a/parser/parser-siesta/Fe/Fe.fdf b/parser/parser-siesta/Fe/Fe.fdf new file mode 100644 index 0000000000000000000000000000000000000000..abe9b8947e7edf7d11c0b5e305bed8c118aaa2a7 --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.fdf @@ -0,0 +1,89 @@ +# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ +# ----------------------------------------------------------------------------- +# FDF for bcc iron +# +# GGA, Ferromagnetic. +# Scalar-relativistic pseudopotential with non-linear partial-core correction +# +# E. Artacho, April 1999 +# ----------------------------------------------------------------------------- + +SystemName bcc Fe ferro GGA # Descriptive name of the system +SystemLabel Fe # Short name for naming files + +# Output options + +WriteCoorStep +WriteMullikenPop 1 + +# Species and atoms + +NumberOfSpecies 1 +NumberOfAtoms 1 +%block ChemicalSpeciesLabel + 1 26 Fe +%endblock ChemicalSpeciesLabel + +# Basis + +PAO.EnergyShift 50 meV +PAO.BasisSize DZP +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + 0. 0. +%endblock PAO.Basis + +LatticeConstant 2.87 Ang + +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +%endblock LatticeVectors + +KgridCutoff 15. Ang + +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines + +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version + +SpinPolarized true # Logical parameters are: yes or no + +MeshCutoff 150. Ry # Mesh cutoff. real space mesh + +# SCF options +MaxSCFIterations 40 # Maximum number of SCF iter +DM.MixingWeight 0.1 # New DM amount for next SCF cycle +DM.Tolerance 1.d-3 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM true # to use continuation files +DM.NumberPulay 3 + +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing + +# MD options + +MD.TypeOfRun cg # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) + +# Atomic coordinates +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies diff --git a/parser/parser-siesta/Fe/Fe.ion b/parser/parser-siesta/Fe/Fe.ion new file mode 100644 index 0000000000000000000000000000000000000000..7cd917dbdffbb6ae19d36f67d87d3ac534c038ff --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.ion @@ -0,0 +1,6075 @@ +<preamble> + +<basis_specs> +=============================================================================== +Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=4 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.0008 5.8526 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=4 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7917 2.2353 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.38830 +L=1 Nkbl=1 erefs:-0.97543E-01 +L=2 Nkbl=1 erefs:-0.55324 +L=3 Nkbl=1 erefs: 0.31783E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Fe pb rel pcec + ATM3 8-OCT-07 Troullier-Martins + 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/ +</pseudopotential_header> +</preamble> +Fe # Symbol +Fe # Label + 26 # Atomic number + 8.00000000000 # Valence charge + 55.8500000000 # Mass + 52.3270529712 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 3 4 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 4 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.120255885413E-01 6.00076868209 # npts, delta, cutoff + 0.00000000000 0.137304333797 + 0.120255885413E-01 0.137314553623 + 0.240511770825E-01 0.137345866308 + 0.360767656238E-01 0.137398063644 + 0.481023541650E-01 0.137471159886 + 0.601279427063E-01 0.137565174972 + 0.721535312475E-01 0.137680134500 + 0.841791197888E-01 0.137816069694 + 0.962047083301E-01 0.137973017371 + 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0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.0008 5.8526 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=4 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7917 2.2353 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.38830 +L=1 Nkbl=1 erefs:-0.97543E-01 +L=2 Nkbl=1 erefs:-0.55324 +L=3 Nkbl=1 erefs: 0.31783E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Fe pb rel pcec + ATM3 8-OCT-07 Troullier-Martins + 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 4" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.120255885413E-01 </delta> 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a/parser/parser-siesta/Fe/Fe.sh b/parser/parser-siesta/Fe/Fe.sh new file mode 100644 index 0000000000000000000000000000000000000000..12b0f364c58dd49d1ee153de686efeca03f4c9ea --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.sh @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --time=30:00 +#SBATCH --ntasks=2 +#SBATCH -p debug +#SBATCH --output=out.log +#SBATCH --error=err.out.log +#SBATCH --exclusive + +#load the environment + +ulimit -s unlimited +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export I_MPI_FABRICS=shm:dapl +module load intel/2016a + +srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < Fe.fdf > out \ No newline at end of file diff --git a/parser/parser-siesta/Fe/Fe.times b/parser/parser-siesta/Fe/Fe.times new file mode 100644 index 0000000000000000000000000000000000000000..cc29a46712c8311e2e41ca663bc686b428bff5eb --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.times @@ -0,0 +1,69 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 137.882 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 137.965 1.0000 1.000 +Setup 1 0.000 0.0000 0.467 0.0034 0.891 +bands 3 0.000 0.0000 0.288 0.0021 0.993 +IterGeom 1 0.000 0.0000 136.559 0.9898 0.999 +state_init 1 0.000 0.0000 0.387 0.0028 0.796 +hsparse 1 0.000 0.0000 0.007 0.0001 0.818 +overlap 1 0.000 0.0000 0.170 0.0012 0.917 +Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000 +kinefsm 2 0.000 0.0000 0.159 0.0012 0.904 +nlefsm 2 0.000 0.0000 1.897 0.0137 0.991 +DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877 +DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000 +INITMESH 3 0.000 0.0000 0.054 0.0004 0.500 +DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862 +REMESH 1 0.000 0.0000 0.084 0.0006 0.685 +SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500 +PHION 1 0.000 0.0000 0.079 0.0006 0.988 +POISON 26 0.000 0.0000 0.050 0.0004 0.600 +fft 52 0.000 0.0000 0.050 0.0004 0.590 +IterSCF 24 0.000 0.0000 133.617 0.9685 1.000 +setup_H 24 0.000 0.0000 3.057 0.0222 0.996 +DHSCF 25 0.000 0.0000 3.288 0.0238 1.000 +DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999 +rhoofd 25 0.000 0.0000 1.396 0.0101 0.987 +cellXC 25 0.000 0.0000 0.177 0.0013 0.991 +vmat 25 0.000 0.0000 1.539 0.0112 1.000 +compute_dm 24 0.000 0.0000 130.403 0.9452 1.000 +diagon 24 0.000 0.0000 128.766 0.9333 0.994 +c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000 +c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786 +cdiag 105766 0.000 0.0000 121.516 0.8808 0.971 +cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522 +cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708 +cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818 +cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957 +c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987 +c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743 +MIXER 23 0.000 0.0000 0.029 0.0002 0.776 +WriteDM 24 0.000 0.0000 0.133 0.0010 0.947 +PostSCF 1 0.000 0.0000 0.920 0.0067 0.999 +DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981 +dfscf 1 0.000 0.0000 0.112 0.0008 0.979 +overfsm 1 0.000 0.0000 0.003 0.0000 0.749 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/Fe/Fe.xml b/parser/parser-siesta/Fe/Fe.xml new file mode 100644 index 0000000000000000000000000000000000000000..b228286c8afabe24a5410c10cd9bdfa0bd8b3b54 --- /dev/null +++ b/parser/parser-siesta/Fe/Fe.xml @@ -0,0 +1,10629 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="Fe.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="6d9d1210-4433-11e6-4fa9-9834fc75d1b7"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="mpiifort"/> + <metadata name="siesta:Flags" content="mpiifort -O2"/> + <metadata name="siesta:StartTime" content="2016-07-07T09-10-12"/> + <metadata name="siesta:Mode" content="Parallel"/> + <metadata name="siesta:Nodes" content=" 2"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="Fe" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 2.711758069606e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 -2.711758069606e0 2.711758069606e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">2.711758069606e0 2.711758069606e0 -2.711758069606e0</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">bulk</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">bcc Fe ferro GGA</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">Fe</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.500000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">40</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">3</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-3</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:inspn" name="DM.InitSpinAF"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.837449711227e-3</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">Single-Point</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1099</scalar> + </property> + <kpoint coords="-5.346958699487e-1 0.000000000000e0 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content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/> +</cml> diff --git a/parser/parser-siesta/Fe/INPUT_TMP.24285 b/parser/parser-siesta/Fe/INPUT_TMP.24285 new file mode 100644 index 0000000000000000000000000000000000000000..72ef819ddad260795083f1f4d4c958fe2744b062 --- /dev/null +++ b/parser/parser-siesta/Fe/INPUT_TMP.24285 @@ -0,0 +1,70 @@ +# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ +# ----------------------------------------------------------------------------- +# FDF for bcc iron +# +# GGA, Ferromagnetic. +# Scalar-relativistic pseudopotential with non-linear partial-core correction +# +# E. Artacho, April 1999 +# ----------------------------------------------------------------------------- +SystemName bcc Fe ferro GGA # Descriptive name of the system +SystemLabel Fe # Short name for naming files +# Output options +WriteCoorStep +WriteMullikenPop 1 +# Species and atoms +NumberOfSpecies 1 +NumberOfAtoms 1 +%block ChemicalSpeciesLabel + 1 26 Fe +%endblock ChemicalSpeciesLabel +# Basis +PAO.EnergyShift 50 meV +PAO.BasisSize DZP +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + 0. 0. +%endblock PAO.Basis +LatticeConstant 2.87 Ang +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +%endblock LatticeVectors +KgridCutoff 15. Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version +SpinPolarized true # Logical parameters are: yes or no +MeshCutoff 150. Ry # Mesh cutoff. real space mesh +# SCF options +MaxSCFIterations 40 # Maximum number of SCF iter +DM.MixingWeight 0.1 # New DM amount for next SCF cycle +DM.Tolerance 1.d-3 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM true # to use continuation files +DM.NumberPulay 3 +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing +# MD options +MD.TypeOfRun cg # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +# Atomic coordinates +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies diff --git a/parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST b/parser/parser-siesta/Fe/NON_TRIMMED_KP_LIST new file mode 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0.00091033 5 + 1095 2 0.00091033 3 + 1096 1 0.00091033 5 + 1096 2 0.00091033 3 + 1097 1 0.00091033 5 + 1097 2 0.00091033 2 + 1098 1 0.00091033 5 + 1098 2 0.00091033 2 + 1099 1 0.00091033 5 + 1099 2 0.00091033 2 diff --git a/parser/parser-siesta/Fe/TIMES b/parser/parser-siesta/Fe/TIMES new file mode 100644 index 0000000000000000000000000000000000000000..52f1c469455cc518f2c628041edbb8f5cb33466e --- /dev/null +++ b/parser/parser-siesta/Fe/TIMES @@ -0,0 +1,69 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 137.882 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 275.804 137.902 137.965 1.000 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 137.965 1.0000 1.000 +Setup 1 0.000 0.0000 0.467 0.0034 0.891 +bands 3 0.000 0.0000 0.288 0.0021 0.993 +IterGeom 1 0.000 0.0000 136.559 0.9898 0.999 +state_init 1 0.000 0.0000 0.387 0.0028 0.796 +hsparse 1 0.000 0.0000 0.007 0.0001 0.818 +overlap 1 0.000 0.0000 0.170 0.0012 0.917 +Setup_H0 1 0.000 0.0000 1.630 0.0118 1.000 +kinefsm 2 0.000 0.0000 0.159 0.0012 0.904 +nlefsm 2 0.000 0.0000 1.897 0.0137 0.991 +DHSCF_Init 1 0.000 0.0000 0.207 0.0015 0.877 +DHSCF1 1 0.000 0.0000 0.019 0.0001 1.000 +INITMESH 3 0.000 0.0000 0.054 0.0004 0.500 +DHSCF2 1 0.000 0.0000 0.188 0.0014 0.862 +REMESH 1 0.000 0.0000 0.084 0.0006 0.685 +SPLOAD 2 0.000 0.0000 0.054 0.0004 0.500 +PHION 1 0.000 0.0000 0.079 0.0006 0.988 +POISON 26 0.000 0.0000 0.050 0.0004 0.600 +fft 52 0.000 0.0000 0.050 0.0004 0.590 +IterSCF 24 0.000 0.0000 133.617 0.9685 1.000 +setup_H 24 0.000 0.0000 3.057 0.0222 0.996 +DHSCF 25 0.000 0.0000 3.288 0.0238 1.000 +DHSCF3 25 0.000 0.0000 3.165 0.0229 0.999 +rhoofd 25 0.000 0.0000 1.396 0.0101 0.987 +cellXC 25 0.000 0.0000 0.177 0.0013 0.991 +vmat 25 0.000 0.0000 1.539 0.0112 1.000 +compute_dm 24 0.000 0.0000 130.403 0.9452 1.000 +diagon 24 0.000 0.0000 128.766 0.9333 0.994 +c-eigval 53014 0.000 0.0000 54.607 0.3958 1.000 +c-buildHS 53014 0.000 0.0000 2.043 0.0148 0.786 +cdiag 105766 0.000 0.0000 121.516 0.8808 0.971 +cdiag1 105766 0.000 0.0000 1.973 0.0143 0.522 +cdiag2 105766 0.000 0.0000 4.314 0.0313 0.708 +cdiag3 105766 0.000 0.0000 79.336 0.5750 0.818 +cdiag4 105766 0.000 0.0000 7.145 0.0518 0.957 +c-eigvec 52752 0.000 0.0000 72.091 0.5225 0.987 +c-buildD 52752 0.000 0.0000 1.702 0.0123 0.743 +MIXER 23 0.000 0.0000 0.029 0.0002 0.776 +WriteDM 24 0.000 0.0000 0.133 0.0010 0.947 +PostSCF 1 0.000 0.0000 0.920 0.0067 0.999 +DHSCF4 1 0.000 0.0000 0.124 0.0009 0.981 +dfscf 1 0.000 0.0000 0.112 0.0008 0.979 +overfsm 1 0.000 0.0000 0.003 0.0000 0.749 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/Fe/err.out.log b/parser/parser-siesta/Fe/err.out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/Fe/fdf-24349.log b/parser/parser-siesta/Fe/fdf-24349.log new file mode 100644 index 0000000000000000000000000000000000000000..c3e64da213e38b094741d141423f50db75839f03 --- /dev/null +++ b/parser/parser-siesta/Fe/fdf-24349.log @@ -0,0 +1,343 @@ +SystemName bcc Fe ferro GGA +SystemLabel Fe +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional GGA +xc.authors PBE +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize DZP +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 1 +%block Chemical_species_label + 1 26 Fe +%endblock Chemical_species_label +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + (Backspace to) | 2 2| + 2 2 + 0. 0. +%endblock PAO.Basis +%endblock PAO.Basis +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.3674899422E-02 Ry +# above item originally: PAO.EnergyShift 50.00000000 meV +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Keep.Findp.Bug F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +Vna.Filter F # default value +PCC.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +AtomicCoordinatesFormat Fractional +NumberOfAtoms 1 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun cg +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol F # default value +SpinPolarized T +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar F # default value +WriteMullikenPop 1 +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 150.0000000 Ry +# above item originally: MeshCutoff 150.0000000 Ry +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 40 +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 3 +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.1000000000 +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-02 +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +DM.InitSpinAF F # default value +UseSaveData F # default value +DM.UseSaveDM T +NeglNonOverlapInt F # default value +SolutionMethod diagon +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1837449711E-02 Ry +# above item originally: ElectronicTemperature 25.00000000 meV +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F # default value +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 0 +MD.MaxCGDispl 0.1889726878 Bohr +# above item originally: MD.MaxCGDispl 0.1000000000 Ang +MD.MaxForceTol 0.1555739508E-02 Ry/Bohr +# above item originally: MD.MaxForceTol 0.4000000000E-01 eV/Ang +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 1 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces F # default value +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F # default value +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep T # label by itself +WriteMDhistory F # default value +WriteMDXmol F # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho F # default value +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential F # default value +SaveNeutralAtomPotential F # default value +SaveTotalPotential F # default value +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 1 # default value +blocksize 8 # default value +NumberOfEigenStates 15 # default value +TimeReversalSymmetryForKpoints T # default value +kgrid_cutoff 28.34590317 Bohr +# above item originally: kgrid_cutoff 15.00000000 Ang +%block BandLines +BandLines +BandLinesScale pi/a # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +%block BandLines +BandLines +BandLinesScale pi/a # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat Fractional +AtomCoorFormatOut Fractional # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +Diag.ParallelOverK F # default value +LatticeConstant 5.423516139 Bohr +# above item originally: LatticeConstant 2.870000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol F # default value +WriteCoorCerius F # default value +WFS.Write.For.Bands F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/parser/parser-siesta/Fe/out b/parser/parser-siesta/Fe/out new file mode 100644 index 0000000000000000000000000000000000000000..f770c97a5fbab101df44044f92eeb8531389208a --- /dev/null +++ b/parser/parser-siesta/Fe/out @@ -0,0 +1,532 @@ +Siesta Version: siesta-4.0--500 +Architecture : mpiifort +Compiler flags: mpiifort -O2 +PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +PARALLEL version + +* Running on 2 nodes in parallel +>> Start of run: 7-JUL-2016 9:10:12 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ +# ----------------------------------------------------------------------------- +# FDF for bcc iron +# +# GGA, Ferromagnetic. +# Scalar-relativistic pseudopotential with non-linear partial-core correction +# +# E. Artacho, April 1999 +# ----------------------------------------------------------------------------- +SystemName bcc Fe ferro GGA # Descriptive name of the system +SystemLabel Fe # Short name for naming files +# Output options +WriteCoorStep +WriteMullikenPop 1 +# Species and atoms +NumberOfSpecies 1 +NumberOfAtoms 1 +%block ChemicalSpeciesLabel + 1 26 Fe +%endblock ChemicalSpeciesLabel +# Basis +PAO.EnergyShift 50 meV +PAO.BasisSize DZP +%block PAO.Basis + Fe 2 + 0 2 P + 6. 0. + 2 2 + 0. 0. +%endblock PAO.Basis +LatticeConstant 2.87 Ang +%block LatticeVectors + 0.50000 0.500000 0.500000 + 0.50000 -0.500000 0.500000 + 0.50000 0.500000 -0.500000 +%endblock LatticeVectors +KgridCutoff 15. Ang +%block BandLines + 1 0.00000 0.000000 0.000000 \Gamma + 40 2.00000 0.000000 0.000000 H + 28 1.00000 1.000000 0.000000 N + 28 0.00000 0.000000 0.000000 \Gamma + 34 1.00000 1.000000 1.000000 P +%endblock BandLines +xc.functional GGA # Exchange-correlation functional +xc.authors PBE # Exchange-correlation version +SpinPolarized true # Logical parameters are: yes or no +MeshCutoff 150. Ry # Mesh cutoff. real space mesh +# SCF options +MaxSCFIterations 40 # Maximum number of SCF iter +DM.MixingWeight 0.1 # New DM amount for next SCF cycle +DM.Tolerance 1.d-3 # Tolerance in maximum difference + # between input and output DM +DM.UseSaveDM true # to use continuation files +DM.NumberPulay 3 +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 25 meV # Temp. for Fermi smearing +# MD options +MD.TypeOfRun cg # Type of dynamics: +MD.NumCGsteps 0 # Number of CG steps for + # coordinate optimization +MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement + # in one CG step (Bohr) +MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum + # atomic force (Ry/Bohr) +# Atomic coordinates +AtomicCoordinatesFormat Fractional +%block AtomicCoordinatesAndAtomicSpecies + 0.000000000000 0.000000000000 0.000000000000 1 +%endblock AtomicCoordinatesAndAtomicSpecies +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: bcc Fe ferro GGA +reinit: ----------------------------------------------------------------------- +reinit: System Label: Fe +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: Fe Atomic number: 26 +Ground state valence configuration: 4s02 3d06 +Reading pseudopotential information in formatted form from Fe.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +4s( 2.00) rc: 2.00 +4p( 0.00) rc: 2.00 +3d( 6.00) rc: 2.00 +4f( 0.00) rc: 2.00 +For Fe, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + Warning: Empty PAO shell. l = 1 + Will have a KB projector anyway... + +<basis_specs> +=============================================================================== +Fe Z= 26 Mass= 55.850 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=4 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.0000 0.0000 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=4 +L=2 Nsemic=0 Cnfigmx=3 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for Fe (Z = 26) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 8.00000 + +read_vps: Pseudopotential includes a core correction: +read_vps: Pseudo-core for xc-correction + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 2.7645 +V l=1 = -2*Zval/r beyond r= 2.7645 +V l=2 = -2*Zval/r beyond r= 2.7645 +V l=3 = -2*Zval/r beyond r= 2.7645 +All V_l potentials equal beyond r= 1.9726 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.7645 +Using large-core scheme for Vlocal + +atom: Estimated core radius 2.76453 +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.05528 +atom: Maximum radius for r*vlocal+2*Zval: 2.79930 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 2.047986 el= -0.388305 Ekb= 4.259322 kbcos= 0.262992 + l= 1 rc= 2.047986 el= -0.097543 Ekb= 2.850785 kbcos= 0.194191 + l= 2 rc= 2.022544 el= -0.553240 Ekb=-12.567334 kbcos= -0.683368 + l= 3 rc= 2.047986 el= 0.003178 Ekb= -1.649997 kbcos= -0.006611 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 4s + + izeta = 1 + lambda = 1.000000 + rc = 6.000769 + energy = -0.359899 + kinetic = 0.368794 + potential(screened) = -0.728692 + potential(ionic) = -6.200046 + + izeta = 2 + rmatch = 5.852607 + splitnorm = 0.150000 + energy = -0.302546 + kinetic = 0.545359 + potential(screened) = -0.847905 + potential(ionic) = -6.625795 + +SPLIT: Orbitals with angular momentum L= 2 + +SPLIT: Basis orbitals for state 3d + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.003675 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.791692 + energy = -0.550135 + kinetic = 9.305455 + potential(screened) = -9.855590 + potential(ionic) = -18.595674 + + izeta = 2 + rmatch = 2.235267 + splitnorm = 0.150000 + energy = -0.167120 + kinetic = 12.792829 + potential(screened) = -12.959949 + potential(ionic) = -22.329705 + +POLgen: Perturbative polarization orbital with L= 1 + +POLgen: Polarization orbital for state 4s + + izeta = 1 + rc = 6.000769 + energy = -0.010549 + kinetic = 0.693233 + potential(screened) = -0.703782 + potential(ionic) = -5.834871 +atom: Total number of Sankey-type orbitals: 15 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 4s( 2.00) + 4p( 0.00) + 3d( 6.00) +Vna: chval, zval: 8.00000 8.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.000769 +comcore: Pseudo-core radius Rcore= 3.778693 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 26 Fe # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +Fe 2 # Species label, number of l-shells + n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 6.001 5.853 + 1.000 1.000 + n=3 2 2 # n, l, Nzeta + 4.792 2.235 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Fractional + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 + +siesta: System type = bulk + +initatomlists: Number of atoms, orbitals, and projectors: 1 15 16 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = T +redata: Number of spin components = 2 +redata: Long output = F +redata: Number of Atomic Species = 1 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = Atomic and Orbital charges +redata: Mesh Cutoff = 150.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 40 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Performing Pulay mixing using = 3 iterations +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.1000 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.001000 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Antiferro initial spin density = F +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0018 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +redata: *********************************************************************** +Total number of electrons: 8.000000 +Total ionic charge: 8.000000 + +* ProcessorY, Blocksize: 1 8 + + +* Orbital distribution balance (max,min): 8 7 + + Kpoints in: 1183 . Kpoints trimmed: 1099 + +siesta: k-grid: Number of k-points = 1099 +siesta: k-grid: Cutoff (effective) = 16.156 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 0 13 0 0.000 +siesta: k-grid: 0 0 13 0.000 +siesta: k-grid: 13 0 0 0.000 +Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr +Beware any cell changes by the end of the run +Using LatticeConstant from fdf file for BandLinesScale: 5.423516 Bohr +Beware any cell changes by the end of the run +Naive supercell factors: 7 7 7 + +superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 +superc: Number of atoms, orbitals, and projectors: 343 5145 5488 + + ==================================== + Single-point calculation + ==================================== + +outcoor: Atomic coordinates (fractional): + 0.00000000 0.00000000 0.00000000 1 1 Fe + +superc: Internal auxiliary supercell: 7 x 7 x 7 = 343 +superc: Number of atoms, orbitals, and projectors: 343 5145 5488 + +outcell: Unit cell vectors (Ang): + 1.435000 1.435000 1.435000 + 1.435000 -1.435000 1.435000 + 1.435000 1.435000 -1.435000 + +outcell: Cell vector modules (Ang) : 2.485493 2.485493 2.485493 +outcell: Cell angles (23,13,12) (deg): 109.4712 70.5288 70.5288 +outcell: Cell volume (Ang**3) : 11.8200 +New_DM. Step: 1 +Initializing Density Matrix... + +initdm: Initial spin polarization (Qup-Qdown) = 4.000000 +New grid distribution: 1 + 1 1: 8 1: 8 1: 4 + 2 1: 8 1: 8 5: 8 + +InitMesh: MESH = 16 x 16 x 16 = 4096 +InitMesh: (bp) = 8 x 8 x 8 = 512 +InitMesh: Mesh cutoff (required, used) = 150.000 171.794 Ry +ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600 +New grid distribution: 2 + 1 1: 8 1: 8 1: 4 + 2 1: 8 1: 8 5: 8 +New grid distribution: 3 + 1 1: 8 1: 8 1: 4 + 2 1: 8 1: 8 5: 8 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 60 x 60 x 56 = 201600 +PhiOnMesh: Number of (b)points on node 0 = 256 +PhiOnMesh: nlist on node 0 = 25429 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -64.254281 +siesta: Eions = 711.951417 +siesta: Ena = 22.613146 +siesta: Ekin = 769.702259 +siesta: Enl = -468.825520 +siesta: DEna = 0.000000 +siesta: DUscf = 0.000000 +siesta: DUext = 0.000000 +siesta: Exc = -393.596676 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -781.882593 +siesta: Etot = -782.058208 +siesta: FreeEng = -782.060834 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -781.8826 -782.0582 -782.0608 0.93226 -5.2101 +timer: Routine,Calls,Time,% = IterSCF 1 5.702 69.90 + scf: 2 -782.2936 -782.1238 -782.1254 0.06106 -6.2766 + scf: 3 -782.2461 -782.1189 -782.1207 0.07964 -6.0974 + scf: 4 -782.2283 -782.1787 -782.1814 0.02982 -5.7869 + scf: 5 -782.2259 -782.1760 -782.1785 0.03042 -5.8430 + scf: 6 -782.2357 -782.2207 -782.2237 0.01994 -5.8035 + scf: 7 -782.2340 -782.2204 -782.2233 0.01832 -5.8888 + scf: 8 -782.2362 -782.2306 -782.2334 0.01535 -5.9078 + scf: 9 -782.2371 -782.2327 -782.2355 0.01440 -5.9090 + scf: 10 -782.2414 -782.2363 -782.2387 0.01174 -5.8740 + scf: 11 -782.2410 -782.2325 -782.2349 0.00923 -5.8784 + scf: 12 -782.2418 -782.2305 -782.2330 0.00703 -5.8727 + scf: 13 -782.2419 -782.2283 -782.2308 0.00675 -5.8783 + scf: 14 -782.2419 -782.2284 -782.2309 0.00630 -5.8845 + scf: 15 -782.2420 -782.2350 -782.2376 0.00497 -5.8937 + scf: 16 -782.2421 -782.2363 -782.2389 0.00463 -5.8933 + scf: 17 -782.2424 -782.2432 -782.2457 0.00296 -5.8863 + scf: 18 -782.2424 -782.2431 -782.2456 0.00272 -5.8872 + scf: 19 -782.2425 -782.2401 -782.2426 0.00163 -5.8958 + scf: 20 -782.2425 -782.2386 -782.2412 0.00182 -5.8955 + scf: 21 -782.2425 -782.2381 -782.2407 0.00188 -5.8941 + scf: 22 -782.2426 -782.2398 -782.2424 0.00156 -5.8898 + scf: 23 -782.2426 -782.2408 -782.2434 0.00133 -5.8893 + scf: 24 -782.2426 -782.2429 -782.2455 0.00084 -5.8930 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00084008 +SCF cycle converged after 24 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -782.2426 + +siesta: E_KS - E_eggbox = -782.2426 + +siesta: Atomic forces (eV/Ang): +---------------------------------------- + Tot -0.000000 0.000000 -0.000000 +---------------------------------------- + Max 0.000000 + Res 0.000000 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.000000 constrained + +Stress-tensor-Voigt (kbar): -10.68 -10.68 -10.68 -5.21 5.21 -5.21 +(Free)E + p*V (eV/cell) -782.1664 +Target enthalpy (eV/cell) -782.2452 + +mulliken: Atomic and Orbital Populations: + +mulliken: Spin UP + +Species: Fe +Atom Qatom Qorb + 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy + 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx + 1 5.158 -0.151 0.446 0.905 0.905 0.968 0.905 0.968 -0.029 + -0.029 -0.022 -0.029 -0.022 0.114 0.114 0.114 + +mulliken: Qtot = 5.158 + +mulliken: Spin DOWN + +Species: Fe +Atom Qatom Qorb + 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy + 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx + 1 2.842 -0.244 0.544 0.538 0.538 0.343 0.538 0.343 -0.050 + -0.050 -0.042 -0.050 -0.042 0.158 0.158 0.158 + +mulliken: Qtot = 2.842 +Computing bands... + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -64.871014 +siesta: Eions = 711.951417 +siesta: Ena = 22.613146 +siesta: Ekin = 770.695719 +siesta: Enl = -473.896828 +siesta: DEna = 0.779783 +siesta: DUscf = 0.020155 +siesta: DUext = 0.000000 +siesta: Exc = -390.503158 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -782.242595 +siesta: Etot = -782.242600 +siesta: FreeEng = -782.245185 + +siesta: Final energy (eV): +siesta: Band Struct. = -64.871014 +siesta: Kinetic = 770.695719 +siesta: Hartree = 86.251697 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -390.503158 +siesta: Ion-electron = -819.233229 +siesta: Ion-ion = -429.453629 +siesta: Ekinion = 0.000000 +siesta: Total = -782.242600 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: -0.006669 -0.003249 -0.003249 +siesta: -0.003249 -0.006669 0.003249 +siesta: -0.003249 0.003249 -0.006669 + +siesta: Cell volume = 11.819952 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: 0.00007263 0.00007263 Ry/Bohr**3 +siesta: 0.00666878 0.00666878 eV/Ang**3 +siesta: 10.68468152 10.68468152 kBar +(Free)E+ p_basis*V_orbitals = -781.661100 +(Free)Eharris+ p_basis*V_orbitals = -781.661095 + +siesta: Total spin polarization (Qup-Qdown) = 2.315396 +>> End of run: 7-JUL-2016 9:12:30 diff --git a/parser/parser-siesta/Fe/out.log b/parser/parser-siesta/Fe/out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/MgO/0_NORMAL_EXIT b/parser/parser-siesta/MgO/0_NORMAL_EXIT new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/MgO/BASIS_ENTHALPY b/parser/parser-siesta/MgO/BASIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..d77b24749478ef7869217b8a483f75eefd074a3a --- /dev/null +++ b/parser/parser-siesta/MgO/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -465.326287423739 + The above number is the electronic (free)energy: -465.626322321528 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 1622.01170618348 diff --git a/parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..a71e4dd9943bc2206c948cec99581a6e7452eeb5 --- /dev/null +++ b/parser/parser-siesta/MgO/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,5 @@ + -465.326287423756 + The above number is the electronic (free) harris energy: + -465.626322321545 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 1622.01170618348 diff --git a/parser/parser-siesta/MgO/CLOCK b/parser/parser-siesta/MgO/CLOCK new file mode 100644 index 0000000000000000000000000000000000000000..b22edc6edc6245ad6a9d65dbf88f77bc2f83e727 --- /dev/null +++ b/parser/parser-siesta/MgO/CLOCK @@ -0,0 +1,11 @@ +Start of run 0.000 +-------------- end of scf step 1.302 +-------------- end of scf step 1.402 +-------------- end of scf step 1.499 +-------------- end of scf step 1.594 +-------------- end of scf step 1.691 +-------------- end of scf step 1.788 +-------------- end of scf step 1.886 +-------------- end of scf step 1.982 +--- end of geometry step 2.327 +End of run 2.420 diff --git a/parser/parser-siesta/MgO/FORCE_STRESS b/parser/parser-siesta/MgO/FORCE_STRESS new file mode 100644 index 0000000000000000000000000000000000000000..268bcaa4e54be635b463802da43dc4fa61643d36 --- /dev/null +++ b/parser/parser-siesta/MgO/FORCE_STRESS @@ -0,0 +1,7 @@ + -34.2226346353 + 0.000591231 -0.000000000 -0.000000000 + -0.000000000 0.000591231 -0.000000000 + -0.000000000 -0.000000000 0.000591231 + 2 + 1 12 0.000000000 0.000000000 0.000000000 Mg + 2 8 0.000000000 0.000000000 -0.000000000 O diff --git a/parser/parser-siesta/MgO/INPUT_TMP.37454 b/parser/parser-siesta/MgO/INPUT_TMP.37454 new file mode 100644 index 0000000000000000000000000000000000000000..f7fb1befd6059f5020a7bc5036471d9838a46640 --- /dev/null +++ b/parser/parser-siesta/MgO/INPUT_TMP.37454 @@ -0,0 +1,63 @@ +# FDF file for bulk MgO +# General System descriptors +SystemName Magnesium Oxide Crystal # Descriptive name of the system +SystemLabel MgO # Short name for naming files +NumberOfAtoms 2 # Number of atoms +NumberOfSpecies 2 # Number of species +%block Chemical_Species_Label + 1 12 Mg + 2 8 O +%endblock Chemical_Species_Label +PAO.BasisSize SZ +# Lattice, coordinates, k-sampling +AtomicCoordinatesFormat ScaledCartesian # Format for coordinates +AtomicCoorFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + .000 .000 .000 1 + .500 .500 .500 2 +%endblock AtomicCoordinatesAndAtomicSpecies +LatticeConstant 4.10 Ang +%block LatticeVectors + 0.000 0.500 0.500 + 0.500 0.000 0.500 + 0.500 0.500 0.000 +%endblock LatticeVectors +kgrid_cutoff 7. Ang +# DFT, Grid, SCF +XC.functional LDA # Exchange-correlation functional type +XC.authors CA # Particular parametrization of xc func +SpinPolarized .false. # Spin unpolarized calculation +MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid +MaxSCFIterations 100 # Maximum number of SCF iterations per step +DM.MixingWeight 0.3 # New DM amount for next SCF cycle +DM.Tolerance 1.d-4 # Tolerance in maximum difference + # between input and output DM +DM.NumberPulay 3 # Number of SCF steps between pulay mixing +# Eigenvalue problem: order-N or diagonalization +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 5 K # Temp. for Fermi smearing +# Molecular dynamics and relaxations +MD.TypeOfRun cg # Type of dynamics: +# Output options +WriteCoorInitial +WriteCoorStep +WriteForces +WriteKpoints .false. +WriteEigenvalues .false. +WriteKbands .false. +WriteBands .false. +WriteMullikenPop 1 # Write Mulliken Population Analysis +WriteCoorXmol .false. +WriteMDCoorXmol .false. +WriteMDhistory .false. +WriteCoorXmol .false. +# Options for saving/reading information +DM.UseSaveDM # Use DM Continuation files +MD.UseSaveXV .false. # Use stored positions and velocities +MD.UseSaveCG .false. # Use stored positions and velocities +SaveRho # Write valence pseudocharge at the mesh +SaveDeltaRho # Write RHOscf-RHOatm at the mesh +SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh +SaveTotalPotential .false. # Write the total pot. at the mesh +WriteSiestaDim .false. # Write minimum dim to siesta.h and stop +WriteDenchar # Write information for DENCHAR diff --git a/parser/parser-siesta/MgO/Mg.ion b/parser/parser-siesta/MgO/Mg.ion new file mode 100644 index 0000000000000000000000000000000000000000..4a8f1caebc988a29cd15c7324940b13c091fb6c0 --- /dev/null +++ b/parser/parser-siesta/MgO/Mg.ion @@ -0,0 +1,3050 @@ +<preamble> + +<basis_specs> +=============================================================================== +Mg Z= 12 Mass= 24.310 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 1 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.6198 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.35174 +L=1 Nkbl=1 erefs:-0.10131 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Mg ca rel pcec + ATM3 19-SEP-05 Troullier-Martins + 3s 2.00r r= 2.50/3p 0.00r r= 2.50/3d 0.00r r= 2.50/4f 0.00r r= 2.50/ +</pseudopotential_header> +</preamble> +Mg # Symbol +Mg # Label + 12 # Atomic number + 2.00000000000 # Valence charge + 24.3100000000 # Mass + 2.90017938607 # Self energy + 0 1 # Lmax for basis, no. of nl orbitals + 1 2 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.132660923180E-01 6.61978006668 # npts, delta, cutoff + 0.00000000000 0.172127049248 + 0.132660923180E-01 0.172136733780 + 0.265321846360E-01 0.172166230963 + 0.397982769540E-01 0.172215399681 + 0.530643692720E-01 0.172284249993 + 0.663304615900E-01 0.172372795940 + 0.795965539080E-01 0.172481055491 + 0.928626462259E-01 0.172609050472 + 0.106128738544 0.172756806495 + 0.119394830862 0.172924352859 + 0.132660923180 0.173111722439 + 0.145927015498 0.173318951568 + 0.159193107816 0.173546079896 + 0.172459200134 0.173793150235 + 0.185725292452 0.174060208394 + 0.198991384770 0.174347302992 + 0.212257477088 0.174654485262 + 0.225523569406 0.174981808832 + 0.238789661724 0.175329329498 + 0.252055754042 0.175697104975 + 0.265321846360 0.176085194639 + 0.278587938678 0.176493659239 + 0.291854030996 0.176922560614 + 0.305120123314 0.177371961368 + 0.318386215632 0.177841924553 + 0.331652307950 0.178332513314 + 0.344918400268 0.178843790531 + 0.358184492586 0.179375818438 + 0.371450584904 0.179928658223 + 0.384716677222 0.180502369614 + 0.397982769540 0.181097010447 + 0.411248861858 0.181712636211 + 0.424514954176 0.182349299583 + 0.437781046494 0.183007049938 + 0.451047138812 0.183685932844 + 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b/parser/parser-siesta/MgO/Mg.ion.xml @@ -0,0 +1,3621 @@ +<ion version="0.1"> +<symbol> Mg </symbol> +<label> Mg </label> +<z> 12 </z> +<valence> 2.00000000000 </valence> +<mass> 24.3100000000 </mass> +<self_energy> 2.90017938607 </self_energy> +<lmax_basis> 0 </lmax_basis> +<norbs_nl> 1 </norbs_nl> +<lmax_projs> 1 </lmax_projs> +<nprojs_nl> 2 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +Mg Z= 12 Mass= 24.310 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 1 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.6198 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.35174 +L=1 Nkbl=1 erefs:-0.10131 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + Mg ca rel pcec + ATM3 19-SEP-05 Troullier-Martins + 3s 2.00r r= 2.50/3p 0.00r r= 2.50/3d 0.00r r= 2.50/4f 0.00r r= 2.50/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 3" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.132660923180E-01 </delta> +<cutoff> 6.61978006668 </cutoff> +<data> + 0.00000000000 0.172127049248 + 0.132660923180E-01 0.172136733780 + 0.265321846360E-01 0.172166230963 + 0.397982769540E-01 0.172215399681 + 0.530643692720E-01 0.172284249993 + 0.663304615900E-01 0.172372795940 + 0.795965539080E-01 0.172481055491 + 0.928626462259E-01 0.172609050472 + 0.106128738544 0.172756806495 + 0.119394830862 0.172924352859 + 0.132660923180 0.173111722439 + 0.145927015498 0.173318951568 + 0.159193107816 0.173546079896 + 0.172459200134 0.173793150235 + 0.185725292452 0.174060208394 + 0.198991384770 0.174347302992 + 0.212257477088 0.174654485262 + 0.225523569406 0.174981808832 + 0.238789661724 0.175329329498 + 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Really at: 0.0000 0.0000 3.8739 diff --git a/parser/parser-siesta/MgO/MgO.BONDS_FINAL b/parser/parser-siesta/MgO/MgO.BONDS_FINAL new file mode 100644 index 0000000000000000000000000000000000000000..f9cc07a2e084487a22a602e54fb21ae9d42d4458 --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.BONDS_FINAL @@ -0,0 +1,38 @@ +Neighbors of: 1 Mg at: 0.0000 0.0000 0.0000 + 2 O 2.0500 Ang. Really at: 0.0000 -3.8739 0.0000 + 2 O 2.0500 Ang. Really at: 0.0000 3.8739 0.0000 + 2 O 2.0500 Ang. Really at: 0.0000 0.0000 -3.8739 + 2 O 2.0500 Ang. Really at: 3.8739 0.0000 0.0000 + 2 O 2.0500 Ang. Really at: 0.0000 0.0000 3.8739 + 2 O 2.0500 Ang. Really at: -3.8739 0.0000 0.0000 + 1 Mg 2.8991 Ang. Really at: 0.0000 3.8739 3.8739 + 1 Mg 2.8991 Ang. Really at: 0.0000 -3.8739 -3.8739 + 1 Mg 2.8991 Ang. Really at: 0.0000 -3.8739 3.8739 + 1 Mg 2.8991 Ang. Really at: -3.8739 3.8739 0.0000 + 1 Mg 2.8991 Ang. Really at: -3.8739 0.0000 3.8739 + 1 Mg 2.8991 Ang. Really at: -3.8739 0.0000 -3.8739 + 1 Mg 2.8991 Ang. 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-0.162191 0.016000 + 27 0.000000 0.324382 0.000000 0.016000 + 28 -0.162191 0.486573 0.162191 0.016000 + 29 0.648764 -0.324382 -0.324382 0.016000 + 30 0.486573 -0.162191 -0.162191 0.016000 + 31 0.324382 0.000000 0.000000 0.016000 + 32 0.162191 0.162191 0.162191 0.016000 + 33 0.000000 0.324382 0.324382 0.016000 + 34 0.810955 -0.486573 -0.162191 0.016000 + 35 0.648764 -0.324382 0.000000 0.016000 + 36 0.486573 -0.162191 0.162191 0.016000 + 37 0.324382 0.000000 0.324382 0.016000 + 38 0.162191 0.162191 0.486573 0.016000 + 39 0.324382 0.324382 -0.973146 0.016000 + 40 0.162191 0.486573 -0.810955 0.016000 + 41 0.000000 0.648764 -0.648764 0.016000 + 42 -0.162191 0.810955 -0.486573 0.016000 + 43 -0.324382 0.973146 -0.324382 0.016000 + 44 0.486573 0.162191 -0.810955 0.016000 + 45 0.324382 0.324382 -0.648764 0.016000 + 46 0.162191 0.486573 -0.486573 0.016000 + 47 0.000000 0.648764 -0.324382 0.016000 + 48 -0.162191 0.810955 -0.162191 0.016000 + 49 0.648764 0.000000 -0.648764 0.016000 + 50 0.486573 0.162191 -0.486573 0.016000 + 51 0.324382 0.324382 -0.324382 0.016000 + 52 0.162191 0.486573 -0.162191 0.016000 + 53 0.000000 0.648764 0.000000 0.016000 + 54 0.810955 -0.162191 -0.486573 0.016000 + 55 0.648764 0.000000 -0.324382 0.016000 + 56 0.486573 0.162191 -0.162191 0.016000 + 57 0.324382 0.324382 0.000000 0.016000 + 58 0.162191 0.486573 0.162191 0.016000 + 59 0.973146 -0.324382 -0.324382 0.016000 + 60 0.810955 -0.162191 -0.162191 0.016000 + 61 0.648764 0.000000 0.000000 0.016000 + 62 0.486573 0.162191 0.162191 0.016000 + 63 0.324382 0.324382 0.324382 0.016000 diff --git a/parser/parser-siesta/MgO/MgO.ORB_INDX b/parser/parser-siesta/MgO/MgO.ORB_INDX new file mode 100644 index 0000000000000000000000000000000000000000..bebe665307b2e1e5677c14cfe084be8d2e63c8fc --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.ORB_INDX @@ -0,0 +1,2582 @@ + 5 2560 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 Mg 1 3 0 0 1 F s 6.620 0 0 0 1 + 2 2 2 O 1 2 0 0 1 F s 3.305 0 0 0 2 + 3 2 2 O 2 2 1 -1 1 F py 3.937 0 0 0 3 + 4 2 2 O 3 2 1 0 1 F pz 3.937 0 0 0 4 + 5 2 2 O 4 2 1 1 1 F px 3.937 0 0 0 5 + 6 3 1 Mg 1 3 0 0 1 F s 6.620 1 0 0 1 + 7 4 2 O 1 2 0 0 1 F s 3.305 1 0 0 2 + 8 4 2 O 2 2 1 -1 1 F py 3.937 1 0 0 3 + 9 4 2 O 3 2 1 0 1 F pz 3.937 1 0 0 4 + 10 4 2 O 4 2 1 1 1 F px 3.937 1 0 0 5 + 11 5 1 Mg 1 3 0 0 1 F s 6.620 2 0 0 1 + 12 6 2 O 1 2 0 0 1 F s 3.305 2 0 0 2 + 13 6 2 O 2 2 1 -1 1 F py 3.937 2 0 0 3 + 14 6 2 O 3 2 1 0 1 F pz 3.937 2 0 0 4 + 15 6 2 O 4 2 1 1 1 F px 3.937 2 0 0 5 + 16 7 1 Mg 1 3 0 0 1 F s 6.620 3 0 0 1 + 17 8 2 O 1 2 0 0 1 F s 3.305 3 0 0 2 + 18 8 2 O 2 2 1 -1 1 F py 3.937 3 0 0 3 + 19 8 2 O 3 2 1 0 1 F pz 3.937 3 0 0 4 + 20 8 2 O 4 2 1 1 1 F px 3.937 3 0 0 5 + 21 9 1 Mg 1 3 0 0 1 F s 6.620 4 0 0 1 + 22 10 2 O 1 2 0 0 1 F s 3.305 4 0 0 2 + 23 10 2 O 2 2 1 -1 1 F py 3.937 4 0 0 3 + 24 10 2 O 3 2 1 0 1 F pz 3.937 4 0 0 4 + 25 10 2 O 4 2 1 1 1 F px 3.937 4 0 0 5 + 26 11 1 Mg 1 3 0 0 1 F s 6.620 -3 0 0 1 + 27 12 2 O 1 2 0 0 1 F s 3.305 -3 0 0 2 + 28 12 2 O 2 2 1 -1 1 F py 3.937 -3 0 0 3 + 29 12 2 O 3 2 1 0 1 F pz 3.937 -3 0 0 4 + 30 12 2 O 4 2 1 1 1 F px 3.937 -3 0 0 5 + 31 13 1 Mg 1 3 0 0 1 F s 6.620 -2 0 0 1 + 32 14 2 O 1 2 0 0 1 F s 3.305 -2 0 0 2 + 33 14 2 O 2 2 1 -1 1 F py 3.937 -2 0 0 3 + 34 14 2 O 3 2 1 0 1 F pz 3.937 -2 0 0 4 + 35 14 2 O 4 2 1 1 1 F px 3.937 -2 0 0 5 + 36 15 1 Mg 1 3 0 0 1 F s 6.620 -1 0 0 1 + 37 16 2 O 1 2 0 0 1 F s 3.305 -1 0 0 2 + 38 16 2 O 2 2 1 -1 1 F py 3.937 -1 0 0 3 + 39 16 2 O 3 2 1 0 1 F pz 3.937 -1 0 0 4 + 40 16 2 O 4 2 1 1 1 F px 3.937 -1 0 0 5 + 41 17 1 Mg 1 3 0 0 1 F s 6.620 0 1 0 1 + 42 18 2 O 1 2 0 0 1 F s 3.305 0 1 0 2 + 43 18 2 O 2 2 1 -1 1 F py 3.937 0 1 0 3 + 44 18 2 O 3 2 1 0 1 F pz 3.937 0 1 0 4 + 45 18 2 O 4 2 1 1 1 F px 3.937 0 1 0 5 + 46 19 1 Mg 1 3 0 0 1 F s 6.620 1 1 0 1 + 47 20 2 O 1 2 0 0 1 F s 3.305 1 1 0 2 + 48 20 2 O 2 2 1 -1 1 F py 3.937 1 1 0 3 + 49 20 2 O 3 2 1 0 1 F pz 3.937 1 1 0 4 + 50 20 2 O 4 2 1 1 1 F px 3.937 1 1 0 5 + 51 21 1 Mg 1 3 0 0 1 F s 6.620 2 1 0 1 + 52 22 2 O 1 2 0 0 1 F s 3.305 2 1 0 2 + 53 22 2 O 2 2 1 -1 1 F py 3.937 2 1 0 3 + 54 22 2 O 3 2 1 0 1 F pz 3.937 2 1 0 4 + 55 22 2 O 4 2 1 1 1 F px 3.937 2 1 0 5 + 56 23 1 Mg 1 3 0 0 1 F s 6.620 3 1 0 1 + 57 24 2 O 1 2 0 0 1 F s 3.305 3 1 0 2 + 58 24 2 O 2 2 1 -1 1 F py 3.937 3 1 0 3 + 59 24 2 O 3 2 1 0 1 F pz 3.937 3 1 0 4 + 60 24 2 O 4 2 1 1 1 F px 3.937 3 1 0 5 + 61 25 1 Mg 1 3 0 0 1 F s 6.620 4 1 0 1 + 62 26 2 O 1 2 0 0 1 F s 3.305 4 1 0 2 + 63 26 2 O 2 2 1 -1 1 F py 3.937 4 1 0 3 + 64 26 2 O 3 2 1 0 1 F pz 3.937 4 1 0 4 + 65 26 2 O 4 2 1 1 1 F px 3.937 4 1 0 5 + 66 27 1 Mg 1 3 0 0 1 F s 6.620 -3 1 0 1 + 67 28 2 O 1 2 0 0 1 F s 3.305 -3 1 0 2 + 68 28 2 O 2 2 1 -1 1 F py 3.937 -3 1 0 3 + 69 28 2 O 3 2 1 0 1 F pz 3.937 -3 1 0 4 + 70 28 2 O 4 2 1 1 1 F px 3.937 -3 1 0 5 + 71 29 1 Mg 1 3 0 0 1 F s 6.620 -2 1 0 1 + 72 30 2 O 1 2 0 0 1 F s 3.305 -2 1 0 2 + 73 30 2 O 2 2 1 -1 1 F py 3.937 -2 1 0 3 + 74 30 2 O 3 2 1 0 1 F pz 3.937 -2 1 0 4 + 75 30 2 O 4 2 1 1 1 F px 3.937 -2 1 0 5 + 76 31 1 Mg 1 3 0 0 1 F s 6.620 -1 1 0 1 + 77 32 2 O 1 2 0 0 1 F s 3.305 -1 1 0 2 + 78 32 2 O 2 2 1 -1 1 F py 3.937 -1 1 0 3 + 79 32 2 O 3 2 1 0 1 F pz 3.937 -1 1 0 4 + 80 32 2 O 4 2 1 1 1 F px 3.937 -1 1 0 5 + 81 33 1 Mg 1 3 0 0 1 F s 6.620 0 2 0 1 + 82 34 2 O 1 2 0 0 1 F s 3.305 0 2 0 2 + 83 34 2 O 2 2 1 -1 1 F py 3.937 0 2 0 3 + 84 34 2 O 3 2 1 0 1 F pz 3.937 0 2 0 4 + 85 34 2 O 4 2 1 1 1 F px 3.937 0 2 0 5 + 86 35 1 Mg 1 3 0 0 1 F s 6.620 1 2 0 1 + 87 36 2 O 1 2 0 0 1 F s 3.305 1 2 0 2 + 88 36 2 O 2 2 1 -1 1 F py 3.937 1 2 0 3 + 89 36 2 O 3 2 1 0 1 F pz 3.937 1 2 0 4 + 90 36 2 O 4 2 1 1 1 F px 3.937 1 2 0 5 + 91 37 1 Mg 1 3 0 0 1 F s 6.620 2 2 0 1 + 92 38 2 O 1 2 0 0 1 F s 3.305 2 2 0 2 + 93 38 2 O 2 2 1 -1 1 F py 3.937 2 2 0 3 + 94 38 2 O 3 2 1 0 1 F pz 3.937 2 2 0 4 + 95 38 2 O 4 2 1 1 1 F px 3.937 2 2 0 5 + 96 39 1 Mg 1 3 0 0 1 F s 6.620 3 2 0 1 + 97 40 2 O 1 2 0 0 1 F s 3.305 3 2 0 2 + 98 40 2 O 2 2 1 -1 1 F py 3.937 3 2 0 3 + 99 40 2 O 3 2 1 0 1 F pz 3.937 3 2 0 4 + 100 40 2 O 4 2 1 1 1 F px 3.937 3 2 0 5 + 101 41 1 Mg 1 3 0 0 1 F s 6.620 4 2 0 1 + 102 42 2 O 1 2 0 0 1 F s 3.305 4 2 0 2 + 103 42 2 O 2 2 1 -1 1 F py 3.937 4 2 0 3 + 104 42 2 O 3 2 1 0 1 F pz 3.937 4 2 0 4 + 105 42 2 O 4 2 1 1 1 F px 3.937 4 2 0 5 + 106 43 1 Mg 1 3 0 0 1 F s 6.620 -3 2 0 1 + 107 44 2 O 1 2 0 0 1 F s 3.305 -3 2 0 2 + 108 44 2 O 2 2 1 -1 1 F py 3.937 -3 2 0 3 + 109 44 2 O 3 2 1 0 1 F pz 3.937 -3 2 0 4 + 110 44 2 O 4 2 1 1 1 F px 3.937 -3 2 0 5 + 111 45 1 Mg 1 3 0 0 1 F s 6.620 -2 2 0 1 + 112 46 2 O 1 2 0 0 1 F s 3.305 -2 2 0 2 + 113 46 2 O 2 2 1 -1 1 F py 3.937 -2 2 0 3 + 114 46 2 O 3 2 1 0 1 F pz 3.937 -2 2 0 4 + 115 46 2 O 4 2 1 1 1 F px 3.937 -2 2 0 5 + 116 47 1 Mg 1 3 0 0 1 F s 6.620 -1 2 0 1 + 117 48 2 O 1 2 0 0 1 F s 3.305 -1 2 0 2 + 118 48 2 O 2 2 1 -1 1 F py 3.937 -1 2 0 3 + 119 48 2 O 3 2 1 0 1 F pz 3.937 -1 2 0 4 + 120 48 2 O 4 2 1 1 1 F px 3.937 -1 2 0 5 + 121 49 1 Mg 1 3 0 0 1 F s 6.620 0 3 0 1 + 122 50 2 O 1 2 0 0 1 F s 3.305 0 3 0 2 + 123 50 2 O 2 2 1 -1 1 F py 3.937 0 3 0 3 + 124 50 2 O 3 2 1 0 1 F pz 3.937 0 3 0 4 + 125 50 2 O 4 2 1 1 1 F px 3.937 0 3 0 5 + 126 51 1 Mg 1 3 0 0 1 F s 6.620 1 3 0 1 + 127 52 2 O 1 2 0 0 1 F s 3.305 1 3 0 2 + 128 52 2 O 2 2 1 -1 1 F py 3.937 1 3 0 3 + 129 52 2 O 3 2 1 0 1 F pz 3.937 1 3 0 4 + 130 52 2 O 4 2 1 1 1 F px 3.937 1 3 0 5 + 131 53 1 Mg 1 3 0 0 1 F s 6.620 2 3 0 1 + 132 54 2 O 1 2 0 0 1 F s 3.305 2 3 0 2 + 133 54 2 O 2 2 1 -1 1 F py 3.937 2 3 0 3 + 134 54 2 O 3 2 1 0 1 F pz 3.937 2 3 0 4 + 135 54 2 O 4 2 1 1 1 F px 3.937 2 3 0 5 + 136 55 1 Mg 1 3 0 0 1 F s 6.620 3 3 0 1 + 137 56 2 O 1 2 0 0 1 F s 3.305 3 3 0 2 + 138 56 2 O 2 2 1 -1 1 F py 3.937 3 3 0 3 + 139 56 2 O 3 2 1 0 1 F pz 3.937 3 3 0 4 + 140 56 2 O 4 2 1 1 1 F px 3.937 3 3 0 5 + 141 57 1 Mg 1 3 0 0 1 F s 6.620 4 3 0 1 + 142 58 2 O 1 2 0 0 1 F s 3.305 4 3 0 2 + 143 58 2 O 2 2 1 -1 1 F py 3.937 4 3 0 3 + 144 58 2 O 3 2 1 0 1 F pz 3.937 4 3 0 4 + 145 58 2 O 4 2 1 1 1 F px 3.937 4 3 0 5 + 146 59 1 Mg 1 3 0 0 1 F s 6.620 -3 3 0 1 + 147 60 2 O 1 2 0 0 1 F s 3.305 -3 3 0 2 + 148 60 2 O 2 2 1 -1 1 F py 3.937 -3 3 0 3 + 149 60 2 O 3 2 1 0 1 F pz 3.937 -3 3 0 4 + 150 60 2 O 4 2 1 1 1 F px 3.937 -3 3 0 5 + 151 61 1 Mg 1 3 0 0 1 F s 6.620 -2 3 0 1 + 152 62 2 O 1 2 0 0 1 F s 3.305 -2 3 0 2 + 153 62 2 O 2 2 1 -1 1 F py 3.937 -2 3 0 3 + 154 62 2 O 3 2 1 0 1 F pz 3.937 -2 3 0 4 + 155 62 2 O 4 2 1 1 1 F px 3.937 -2 3 0 5 + 156 63 1 Mg 1 3 0 0 1 F s 6.620 -1 3 0 1 + 157 64 2 O 1 2 0 0 1 F s 3.305 -1 3 0 2 + 158 64 2 O 2 2 1 -1 1 F py 3.937 -1 3 0 3 + 159 64 2 O 3 2 1 0 1 F pz 3.937 -1 3 0 4 + 160 64 2 O 4 2 1 1 1 F px 3.937 -1 3 0 5 + 161 65 1 Mg 1 3 0 0 1 F s 6.620 0 4 0 1 + 162 66 2 O 1 2 0 0 1 F s 3.305 0 4 0 2 + 163 66 2 O 2 2 1 -1 1 F py 3.937 0 4 0 3 + 164 66 2 O 3 2 1 0 1 F pz 3.937 0 4 0 4 + 165 66 2 O 4 2 1 1 1 F px 3.937 0 4 0 5 + 166 67 1 Mg 1 3 0 0 1 F s 6.620 1 4 0 1 + 167 68 2 O 1 2 0 0 1 F s 3.305 1 4 0 2 + 168 68 2 O 2 2 1 -1 1 F py 3.937 1 4 0 3 + 169 68 2 O 3 2 1 0 1 F pz 3.937 1 4 0 4 + 170 68 2 O 4 2 1 1 1 F px 3.937 1 4 0 5 + 171 69 1 Mg 1 3 0 0 1 F s 6.620 2 4 0 1 + 172 70 2 O 1 2 0 0 1 F s 3.305 2 4 0 2 + 173 70 2 O 2 2 1 -1 1 F py 3.937 2 4 0 3 + 174 70 2 O 3 2 1 0 1 F pz 3.937 2 4 0 4 + 175 70 2 O 4 2 1 1 1 F px 3.937 2 4 0 5 + 176 71 1 Mg 1 3 0 0 1 F s 6.620 3 4 0 1 + 177 72 2 O 1 2 0 0 1 F s 3.305 3 4 0 2 + 178 72 2 O 2 2 1 -1 1 F py 3.937 3 4 0 3 + 179 72 2 O 3 2 1 0 1 F pz 3.937 3 4 0 4 + 180 72 2 O 4 2 1 1 1 F px 3.937 3 4 0 5 + 181 73 1 Mg 1 3 0 0 1 F s 6.620 4 4 0 1 + 182 74 2 O 1 2 0 0 1 F s 3.305 4 4 0 2 + 183 74 2 O 2 2 1 -1 1 F py 3.937 4 4 0 3 + 184 74 2 O 3 2 1 0 1 F pz 3.937 4 4 0 4 + 185 74 2 O 4 2 1 1 1 F px 3.937 4 4 0 5 + 186 75 1 Mg 1 3 0 0 1 F s 6.620 -3 4 0 1 + 187 76 2 O 1 2 0 0 1 F s 3.305 -3 4 0 2 + 188 76 2 O 2 2 1 -1 1 F py 3.937 -3 4 0 3 + 189 76 2 O 3 2 1 0 1 F pz 3.937 -3 4 0 4 + 190 76 2 O 4 2 1 1 1 F px 3.937 -3 4 0 5 + 191 77 1 Mg 1 3 0 0 1 F s 6.620 -2 4 0 1 + 192 78 2 O 1 2 0 0 1 F s 3.305 -2 4 0 2 + 193 78 2 O 2 2 1 -1 1 F py 3.937 -2 4 0 3 + 194 78 2 O 3 2 1 0 1 F pz 3.937 -2 4 0 4 + 195 78 2 O 4 2 1 1 1 F px 3.937 -2 4 0 5 + 196 79 1 Mg 1 3 0 0 1 F s 6.620 -1 4 0 1 + 197 80 2 O 1 2 0 0 1 F s 3.305 -1 4 0 2 + 198 80 2 O 2 2 1 -1 1 F py 3.937 -1 4 0 3 + 199 80 2 O 3 2 1 0 1 F pz 3.937 -1 4 0 4 + 200 80 2 O 4 2 1 1 1 F px 3.937 -1 4 0 5 + 201 81 1 Mg 1 3 0 0 1 F s 6.620 0 -3 0 1 + 202 82 2 O 1 2 0 0 1 F s 3.305 0 -3 0 2 + 203 82 2 O 2 2 1 -1 1 F py 3.937 0 -3 0 3 + 204 82 2 O 3 2 1 0 1 F pz 3.937 0 -3 0 4 + 205 82 2 O 4 2 1 1 1 F px 3.937 0 -3 0 5 + 206 83 1 Mg 1 3 0 0 1 F s 6.620 1 -3 0 1 + 207 84 2 O 1 2 0 0 1 F s 3.305 1 -3 0 2 + 208 84 2 O 2 2 1 -1 1 F py 3.937 1 -3 0 3 + 209 84 2 O 3 2 1 0 1 F pz 3.937 1 -3 0 4 + 210 84 2 O 4 2 1 1 1 F px 3.937 1 -3 0 5 + 211 85 1 Mg 1 3 0 0 1 F s 6.620 2 -3 0 1 + 212 86 2 O 1 2 0 0 1 F s 3.305 2 -3 0 2 + 213 86 2 O 2 2 1 -1 1 F py 3.937 2 -3 0 3 + 214 86 2 O 3 2 1 0 1 F pz 3.937 2 -3 0 4 + 215 86 2 O 4 2 1 1 1 F px 3.937 2 -3 0 5 + 216 87 1 Mg 1 3 0 0 1 F s 6.620 3 -3 0 1 + 217 88 2 O 1 2 0 0 1 F s 3.305 3 -3 0 2 + 218 88 2 O 2 2 1 -1 1 F py 3.937 3 -3 0 3 + 219 88 2 O 3 2 1 0 1 F pz 3.937 3 -3 0 4 + 220 88 2 O 4 2 1 1 1 F px 3.937 3 -3 0 5 + 221 89 1 Mg 1 3 0 0 1 F s 6.620 4 -3 0 1 + 222 90 2 O 1 2 0 0 1 F s 3.305 4 -3 0 2 + 223 90 2 O 2 2 1 -1 1 F py 3.937 4 -3 0 3 + 224 90 2 O 3 2 1 0 1 F pz 3.937 4 -3 0 4 + 225 90 2 O 4 2 1 1 1 F px 3.937 4 -3 0 5 + 226 91 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 0 1 + 227 92 2 O 1 2 0 0 1 F s 3.305 -3 -3 0 2 + 228 92 2 O 2 2 1 -1 1 F py 3.937 -3 -3 0 3 + 229 92 2 O 3 2 1 0 1 F pz 3.937 -3 -3 0 4 + 230 92 2 O 4 2 1 1 1 F px 3.937 -3 -3 0 5 + 231 93 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 0 1 + 232 94 2 O 1 2 0 0 1 F s 3.305 -2 -3 0 2 + 233 94 2 O 2 2 1 -1 1 F py 3.937 -2 -3 0 3 + 234 94 2 O 3 2 1 0 1 F pz 3.937 -2 -3 0 4 + 235 94 2 O 4 2 1 1 1 F px 3.937 -2 -3 0 5 + 236 95 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 0 1 + 237 96 2 O 1 2 0 0 1 F s 3.305 -1 -3 0 2 + 238 96 2 O 2 2 1 -1 1 F py 3.937 -1 -3 0 3 + 239 96 2 O 3 2 1 0 1 F pz 3.937 -1 -3 0 4 + 240 96 2 O 4 2 1 1 1 F px 3.937 -1 -3 0 5 + 241 97 1 Mg 1 3 0 0 1 F s 6.620 0 -2 0 1 + 242 98 2 O 1 2 0 0 1 F s 3.305 0 -2 0 2 + 243 98 2 O 2 2 1 -1 1 F py 3.937 0 -2 0 3 + 244 98 2 O 3 2 1 0 1 F pz 3.937 0 -2 0 4 + 245 98 2 O 4 2 1 1 1 F px 3.937 0 -2 0 5 + 246 99 1 Mg 1 3 0 0 1 F s 6.620 1 -2 0 1 + 247 100 2 O 1 2 0 0 1 F s 3.305 1 -2 0 2 + 248 100 2 O 2 2 1 -1 1 F py 3.937 1 -2 0 3 + 249 100 2 O 3 2 1 0 1 F pz 3.937 1 -2 0 4 + 250 100 2 O 4 2 1 1 1 F px 3.937 1 -2 0 5 + 251 101 1 Mg 1 3 0 0 1 F s 6.620 2 -2 0 1 + 252 102 2 O 1 2 0 0 1 F s 3.305 2 -2 0 2 + 253 102 2 O 2 2 1 -1 1 F py 3.937 2 -2 0 3 + 254 102 2 O 3 2 1 0 1 F pz 3.937 2 -2 0 4 + 255 102 2 O 4 2 1 1 1 F px 3.937 2 -2 0 5 + 256 103 1 Mg 1 3 0 0 1 F s 6.620 3 -2 0 1 + 257 104 2 O 1 2 0 0 1 F s 3.305 3 -2 0 2 + 258 104 2 O 2 2 1 -1 1 F py 3.937 3 -2 0 3 + 259 104 2 O 3 2 1 0 1 F pz 3.937 3 -2 0 4 + 260 104 2 O 4 2 1 1 1 F px 3.937 3 -2 0 5 + 261 105 1 Mg 1 3 0 0 1 F s 6.620 4 -2 0 1 + 262 106 2 O 1 2 0 0 1 F s 3.305 4 -2 0 2 + 263 106 2 O 2 2 1 -1 1 F py 3.937 4 -2 0 3 + 264 106 2 O 3 2 1 0 1 F pz 3.937 4 -2 0 4 + 265 106 2 O 4 2 1 1 1 F px 3.937 4 -2 0 5 + 266 107 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 0 1 + 267 108 2 O 1 2 0 0 1 F s 3.305 -3 -2 0 2 + 268 108 2 O 2 2 1 -1 1 F py 3.937 -3 -2 0 3 + 269 108 2 O 3 2 1 0 1 F pz 3.937 -3 -2 0 4 + 270 108 2 O 4 2 1 1 1 F px 3.937 -3 -2 0 5 + 271 109 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 0 1 + 272 110 2 O 1 2 0 0 1 F s 3.305 -2 -2 0 2 + 273 110 2 O 2 2 1 -1 1 F py 3.937 -2 -2 0 3 + 274 110 2 O 3 2 1 0 1 F pz 3.937 -2 -2 0 4 + 275 110 2 O 4 2 1 1 1 F px 3.937 -2 -2 0 5 + 276 111 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 0 1 + 277 112 2 O 1 2 0 0 1 F s 3.305 -1 -2 0 2 + 278 112 2 O 2 2 1 -1 1 F py 3.937 -1 -2 0 3 + 279 112 2 O 3 2 1 0 1 F pz 3.937 -1 -2 0 4 + 280 112 2 O 4 2 1 1 1 F px 3.937 -1 -2 0 5 + 281 113 1 Mg 1 3 0 0 1 F s 6.620 0 -1 0 1 + 282 114 2 O 1 2 0 0 1 F s 3.305 0 -1 0 2 + 283 114 2 O 2 2 1 -1 1 F py 3.937 0 -1 0 3 + 284 114 2 O 3 2 1 0 1 F pz 3.937 0 -1 0 4 + 285 114 2 O 4 2 1 1 1 F px 3.937 0 -1 0 5 + 286 115 1 Mg 1 3 0 0 1 F s 6.620 1 -1 0 1 + 287 116 2 O 1 2 0 0 1 F s 3.305 1 -1 0 2 + 288 116 2 O 2 2 1 -1 1 F py 3.937 1 -1 0 3 + 289 116 2 O 3 2 1 0 1 F pz 3.937 1 -1 0 4 + 290 116 2 O 4 2 1 1 1 F px 3.937 1 -1 0 5 + 291 117 1 Mg 1 3 0 0 1 F s 6.620 2 -1 0 1 + 292 118 2 O 1 2 0 0 1 F s 3.305 2 -1 0 2 + 293 118 2 O 2 2 1 -1 1 F py 3.937 2 -1 0 3 + 294 118 2 O 3 2 1 0 1 F pz 3.937 2 -1 0 4 + 295 118 2 O 4 2 1 1 1 F px 3.937 2 -1 0 5 + 296 119 1 Mg 1 3 0 0 1 F s 6.620 3 -1 0 1 + 297 120 2 O 1 2 0 0 1 F s 3.305 3 -1 0 2 + 298 120 2 O 2 2 1 -1 1 F py 3.937 3 -1 0 3 + 299 120 2 O 3 2 1 0 1 F pz 3.937 3 -1 0 4 + 300 120 2 O 4 2 1 1 1 F px 3.937 3 -1 0 5 + 301 121 1 Mg 1 3 0 0 1 F s 6.620 4 -1 0 1 + 302 122 2 O 1 2 0 0 1 F s 3.305 4 -1 0 2 + 303 122 2 O 2 2 1 -1 1 F py 3.937 4 -1 0 3 + 304 122 2 O 3 2 1 0 1 F pz 3.937 4 -1 0 4 + 305 122 2 O 4 2 1 1 1 F px 3.937 4 -1 0 5 + 306 123 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 0 1 + 307 124 2 O 1 2 0 0 1 F s 3.305 -3 -1 0 2 + 308 124 2 O 2 2 1 -1 1 F py 3.937 -3 -1 0 3 + 309 124 2 O 3 2 1 0 1 F pz 3.937 -3 -1 0 4 + 310 124 2 O 4 2 1 1 1 F px 3.937 -3 -1 0 5 + 311 125 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 0 1 + 312 126 2 O 1 2 0 0 1 F s 3.305 -2 -1 0 2 + 313 126 2 O 2 2 1 -1 1 F py 3.937 -2 -1 0 3 + 314 126 2 O 3 2 1 0 1 F pz 3.937 -2 -1 0 4 + 315 126 2 O 4 2 1 1 1 F px 3.937 -2 -1 0 5 + 316 127 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 0 1 + 317 128 2 O 1 2 0 0 1 F s 3.305 -1 -1 0 2 + 318 128 2 O 2 2 1 -1 1 F py 3.937 -1 -1 0 3 + 319 128 2 O 3 2 1 0 1 F pz 3.937 -1 -1 0 4 + 320 128 2 O 4 2 1 1 1 F px 3.937 -1 -1 0 5 + 321 129 1 Mg 1 3 0 0 1 F s 6.620 0 0 1 1 + 322 130 2 O 1 2 0 0 1 F s 3.305 0 0 1 2 + 323 130 2 O 2 2 1 -1 1 F py 3.937 0 0 1 3 + 324 130 2 O 3 2 1 0 1 F pz 3.937 0 0 1 4 + 325 130 2 O 4 2 1 1 1 F px 3.937 0 0 1 5 + 326 131 1 Mg 1 3 0 0 1 F s 6.620 1 0 1 1 + 327 132 2 O 1 2 0 0 1 F s 3.305 1 0 1 2 + 328 132 2 O 2 2 1 -1 1 F py 3.937 1 0 1 3 + 329 132 2 O 3 2 1 0 1 F pz 3.937 1 0 1 4 + 330 132 2 O 4 2 1 1 1 F px 3.937 1 0 1 5 + 331 133 1 Mg 1 3 0 0 1 F s 6.620 2 0 1 1 + 332 134 2 O 1 2 0 0 1 F s 3.305 2 0 1 2 + 333 134 2 O 2 2 1 -1 1 F py 3.937 2 0 1 3 + 334 134 2 O 3 2 1 0 1 F pz 3.937 2 0 1 4 + 335 134 2 O 4 2 1 1 1 F px 3.937 2 0 1 5 + 336 135 1 Mg 1 3 0 0 1 F s 6.620 3 0 1 1 + 337 136 2 O 1 2 0 0 1 F s 3.305 3 0 1 2 + 338 136 2 O 2 2 1 -1 1 F py 3.937 3 0 1 3 + 339 136 2 O 3 2 1 0 1 F pz 3.937 3 0 1 4 + 340 136 2 O 4 2 1 1 1 F px 3.937 3 0 1 5 + 341 137 1 Mg 1 3 0 0 1 F s 6.620 4 0 1 1 + 342 138 2 O 1 2 0 0 1 F s 3.305 4 0 1 2 + 343 138 2 O 2 2 1 -1 1 F py 3.937 4 0 1 3 + 344 138 2 O 3 2 1 0 1 F pz 3.937 4 0 1 4 + 345 138 2 O 4 2 1 1 1 F px 3.937 4 0 1 5 + 346 139 1 Mg 1 3 0 0 1 F s 6.620 -3 0 1 1 + 347 140 2 O 1 2 0 0 1 F s 3.305 -3 0 1 2 + 348 140 2 O 2 2 1 -1 1 F py 3.937 -3 0 1 3 + 349 140 2 O 3 2 1 0 1 F pz 3.937 -3 0 1 4 + 350 140 2 O 4 2 1 1 1 F px 3.937 -3 0 1 5 + 351 141 1 Mg 1 3 0 0 1 F s 6.620 -2 0 1 1 + 352 142 2 O 1 2 0 0 1 F s 3.305 -2 0 1 2 + 353 142 2 O 2 2 1 -1 1 F py 3.937 -2 0 1 3 + 354 142 2 O 3 2 1 0 1 F pz 3.937 -2 0 1 4 + 355 142 2 O 4 2 1 1 1 F px 3.937 -2 0 1 5 + 356 143 1 Mg 1 3 0 0 1 F s 6.620 -1 0 1 1 + 357 144 2 O 1 2 0 0 1 F s 3.305 -1 0 1 2 + 358 144 2 O 2 2 1 -1 1 F py 3.937 -1 0 1 3 + 359 144 2 O 3 2 1 0 1 F pz 3.937 -1 0 1 4 + 360 144 2 O 4 2 1 1 1 F px 3.937 -1 0 1 5 + 361 145 1 Mg 1 3 0 0 1 F s 6.620 0 1 1 1 + 362 146 2 O 1 2 0 0 1 F s 3.305 0 1 1 2 + 363 146 2 O 2 2 1 -1 1 F py 3.937 0 1 1 3 + 364 146 2 O 3 2 1 0 1 F pz 3.937 0 1 1 4 + 365 146 2 O 4 2 1 1 1 F px 3.937 0 1 1 5 + 366 147 1 Mg 1 3 0 0 1 F s 6.620 1 1 1 1 + 367 148 2 O 1 2 0 0 1 F s 3.305 1 1 1 2 + 368 148 2 O 2 2 1 -1 1 F py 3.937 1 1 1 3 + 369 148 2 O 3 2 1 0 1 F pz 3.937 1 1 1 4 + 370 148 2 O 4 2 1 1 1 F px 3.937 1 1 1 5 + 371 149 1 Mg 1 3 0 0 1 F s 6.620 2 1 1 1 + 372 150 2 O 1 2 0 0 1 F s 3.305 2 1 1 2 + 373 150 2 O 2 2 1 -1 1 F py 3.937 2 1 1 3 + 374 150 2 O 3 2 1 0 1 F pz 3.937 2 1 1 4 + 375 150 2 O 4 2 1 1 1 F px 3.937 2 1 1 5 + 376 151 1 Mg 1 3 0 0 1 F s 6.620 3 1 1 1 + 377 152 2 O 1 2 0 0 1 F s 3.305 3 1 1 2 + 378 152 2 O 2 2 1 -1 1 F py 3.937 3 1 1 3 + 379 152 2 O 3 2 1 0 1 F pz 3.937 3 1 1 4 + 380 152 2 O 4 2 1 1 1 F px 3.937 3 1 1 5 + 381 153 1 Mg 1 3 0 0 1 F s 6.620 4 1 1 1 + 382 154 2 O 1 2 0 0 1 F s 3.305 4 1 1 2 + 383 154 2 O 2 2 1 -1 1 F py 3.937 4 1 1 3 + 384 154 2 O 3 2 1 0 1 F pz 3.937 4 1 1 4 + 385 154 2 O 4 2 1 1 1 F px 3.937 4 1 1 5 + 386 155 1 Mg 1 3 0 0 1 F s 6.620 -3 1 1 1 + 387 156 2 O 1 2 0 0 1 F s 3.305 -3 1 1 2 + 388 156 2 O 2 2 1 -1 1 F py 3.937 -3 1 1 3 + 389 156 2 O 3 2 1 0 1 F pz 3.937 -3 1 1 4 + 390 156 2 O 4 2 1 1 1 F px 3.937 -3 1 1 5 + 391 157 1 Mg 1 3 0 0 1 F s 6.620 -2 1 1 1 + 392 158 2 O 1 2 0 0 1 F s 3.305 -2 1 1 2 + 393 158 2 O 2 2 1 -1 1 F py 3.937 -2 1 1 3 + 394 158 2 O 3 2 1 0 1 F pz 3.937 -2 1 1 4 + 395 158 2 O 4 2 1 1 1 F px 3.937 -2 1 1 5 + 396 159 1 Mg 1 3 0 0 1 F s 6.620 -1 1 1 1 + 397 160 2 O 1 2 0 0 1 F s 3.305 -1 1 1 2 + 398 160 2 O 2 2 1 -1 1 F py 3.937 -1 1 1 3 + 399 160 2 O 3 2 1 0 1 F pz 3.937 -1 1 1 4 + 400 160 2 O 4 2 1 1 1 F px 3.937 -1 1 1 5 + 401 161 1 Mg 1 3 0 0 1 F s 6.620 0 2 1 1 + 402 162 2 O 1 2 0 0 1 F s 3.305 0 2 1 2 + 403 162 2 O 2 2 1 -1 1 F py 3.937 0 2 1 3 + 404 162 2 O 3 2 1 0 1 F pz 3.937 0 2 1 4 + 405 162 2 O 4 2 1 1 1 F px 3.937 0 2 1 5 + 406 163 1 Mg 1 3 0 0 1 F s 6.620 1 2 1 1 + 407 164 2 O 1 2 0 0 1 F s 3.305 1 2 1 2 + 408 164 2 O 2 2 1 -1 1 F py 3.937 1 2 1 3 + 409 164 2 O 3 2 1 0 1 F pz 3.937 1 2 1 4 + 410 164 2 O 4 2 1 1 1 F px 3.937 1 2 1 5 + 411 165 1 Mg 1 3 0 0 1 F s 6.620 2 2 1 1 + 412 166 2 O 1 2 0 0 1 F s 3.305 2 2 1 2 + 413 166 2 O 2 2 1 -1 1 F py 3.937 2 2 1 3 + 414 166 2 O 3 2 1 0 1 F pz 3.937 2 2 1 4 + 415 166 2 O 4 2 1 1 1 F px 3.937 2 2 1 5 + 416 167 1 Mg 1 3 0 0 1 F s 6.620 3 2 1 1 + 417 168 2 O 1 2 0 0 1 F s 3.305 3 2 1 2 + 418 168 2 O 2 2 1 -1 1 F py 3.937 3 2 1 3 + 419 168 2 O 3 2 1 0 1 F pz 3.937 3 2 1 4 + 420 168 2 O 4 2 1 1 1 F px 3.937 3 2 1 5 + 421 169 1 Mg 1 3 0 0 1 F s 6.620 4 2 1 1 + 422 170 2 O 1 2 0 0 1 F s 3.305 4 2 1 2 + 423 170 2 O 2 2 1 -1 1 F py 3.937 4 2 1 3 + 424 170 2 O 3 2 1 0 1 F pz 3.937 4 2 1 4 + 425 170 2 O 4 2 1 1 1 F px 3.937 4 2 1 5 + 426 171 1 Mg 1 3 0 0 1 F s 6.620 -3 2 1 1 + 427 172 2 O 1 2 0 0 1 F s 3.305 -3 2 1 2 + 428 172 2 O 2 2 1 -1 1 F py 3.937 -3 2 1 3 + 429 172 2 O 3 2 1 0 1 F pz 3.937 -3 2 1 4 + 430 172 2 O 4 2 1 1 1 F px 3.937 -3 2 1 5 + 431 173 1 Mg 1 3 0 0 1 F s 6.620 -2 2 1 1 + 432 174 2 O 1 2 0 0 1 F s 3.305 -2 2 1 2 + 433 174 2 O 2 2 1 -1 1 F py 3.937 -2 2 1 3 + 434 174 2 O 3 2 1 0 1 F pz 3.937 -2 2 1 4 + 435 174 2 O 4 2 1 1 1 F px 3.937 -2 2 1 5 + 436 175 1 Mg 1 3 0 0 1 F s 6.620 -1 2 1 1 + 437 176 2 O 1 2 0 0 1 F s 3.305 -1 2 1 2 + 438 176 2 O 2 2 1 -1 1 F py 3.937 -1 2 1 3 + 439 176 2 O 3 2 1 0 1 F pz 3.937 -1 2 1 4 + 440 176 2 O 4 2 1 1 1 F px 3.937 -1 2 1 5 + 441 177 1 Mg 1 3 0 0 1 F s 6.620 0 3 1 1 + 442 178 2 O 1 2 0 0 1 F s 3.305 0 3 1 2 + 443 178 2 O 2 2 1 -1 1 F py 3.937 0 3 1 3 + 444 178 2 O 3 2 1 0 1 F pz 3.937 0 3 1 4 + 445 178 2 O 4 2 1 1 1 F px 3.937 0 3 1 5 + 446 179 1 Mg 1 3 0 0 1 F s 6.620 1 3 1 1 + 447 180 2 O 1 2 0 0 1 F s 3.305 1 3 1 2 + 448 180 2 O 2 2 1 -1 1 F py 3.937 1 3 1 3 + 449 180 2 O 3 2 1 0 1 F pz 3.937 1 3 1 4 + 450 180 2 O 4 2 1 1 1 F px 3.937 1 3 1 5 + 451 181 1 Mg 1 3 0 0 1 F s 6.620 2 3 1 1 + 452 182 2 O 1 2 0 0 1 F s 3.305 2 3 1 2 + 453 182 2 O 2 2 1 -1 1 F py 3.937 2 3 1 3 + 454 182 2 O 3 2 1 0 1 F pz 3.937 2 3 1 4 + 455 182 2 O 4 2 1 1 1 F px 3.937 2 3 1 5 + 456 183 1 Mg 1 3 0 0 1 F s 6.620 3 3 1 1 + 457 184 2 O 1 2 0 0 1 F s 3.305 3 3 1 2 + 458 184 2 O 2 2 1 -1 1 F py 3.937 3 3 1 3 + 459 184 2 O 3 2 1 0 1 F pz 3.937 3 3 1 4 + 460 184 2 O 4 2 1 1 1 F px 3.937 3 3 1 5 + 461 185 1 Mg 1 3 0 0 1 F s 6.620 4 3 1 1 + 462 186 2 O 1 2 0 0 1 F s 3.305 4 3 1 2 + 463 186 2 O 2 2 1 -1 1 F py 3.937 4 3 1 3 + 464 186 2 O 3 2 1 0 1 F pz 3.937 4 3 1 4 + 465 186 2 O 4 2 1 1 1 F px 3.937 4 3 1 5 + 466 187 1 Mg 1 3 0 0 1 F s 6.620 -3 3 1 1 + 467 188 2 O 1 2 0 0 1 F s 3.305 -3 3 1 2 + 468 188 2 O 2 2 1 -1 1 F py 3.937 -3 3 1 3 + 469 188 2 O 3 2 1 0 1 F pz 3.937 -3 3 1 4 + 470 188 2 O 4 2 1 1 1 F px 3.937 -3 3 1 5 + 471 189 1 Mg 1 3 0 0 1 F s 6.620 -2 3 1 1 + 472 190 2 O 1 2 0 0 1 F s 3.305 -2 3 1 2 + 473 190 2 O 2 2 1 -1 1 F py 3.937 -2 3 1 3 + 474 190 2 O 3 2 1 0 1 F pz 3.937 -2 3 1 4 + 475 190 2 O 4 2 1 1 1 F px 3.937 -2 3 1 5 + 476 191 1 Mg 1 3 0 0 1 F s 6.620 -1 3 1 1 + 477 192 2 O 1 2 0 0 1 F s 3.305 -1 3 1 2 + 478 192 2 O 2 2 1 -1 1 F py 3.937 -1 3 1 3 + 479 192 2 O 3 2 1 0 1 F pz 3.937 -1 3 1 4 + 480 192 2 O 4 2 1 1 1 F px 3.937 -1 3 1 5 + 481 193 1 Mg 1 3 0 0 1 F s 6.620 0 4 1 1 + 482 194 2 O 1 2 0 0 1 F s 3.305 0 4 1 2 + 483 194 2 O 2 2 1 -1 1 F py 3.937 0 4 1 3 + 484 194 2 O 3 2 1 0 1 F pz 3.937 0 4 1 4 + 485 194 2 O 4 2 1 1 1 F px 3.937 0 4 1 5 + 486 195 1 Mg 1 3 0 0 1 F s 6.620 1 4 1 1 + 487 196 2 O 1 2 0 0 1 F s 3.305 1 4 1 2 + 488 196 2 O 2 2 1 -1 1 F py 3.937 1 4 1 3 + 489 196 2 O 3 2 1 0 1 F pz 3.937 1 4 1 4 + 490 196 2 O 4 2 1 1 1 F px 3.937 1 4 1 5 + 491 197 1 Mg 1 3 0 0 1 F s 6.620 2 4 1 1 + 492 198 2 O 1 2 0 0 1 F s 3.305 2 4 1 2 + 493 198 2 O 2 2 1 -1 1 F py 3.937 2 4 1 3 + 494 198 2 O 3 2 1 0 1 F pz 3.937 2 4 1 4 + 495 198 2 O 4 2 1 1 1 F px 3.937 2 4 1 5 + 496 199 1 Mg 1 3 0 0 1 F s 6.620 3 4 1 1 + 497 200 2 O 1 2 0 0 1 F s 3.305 3 4 1 2 + 498 200 2 O 2 2 1 -1 1 F py 3.937 3 4 1 3 + 499 200 2 O 3 2 1 0 1 F pz 3.937 3 4 1 4 + 500 200 2 O 4 2 1 1 1 F px 3.937 3 4 1 5 + 501 201 1 Mg 1 3 0 0 1 F s 6.620 4 4 1 1 + 502 202 2 O 1 2 0 0 1 F s 3.305 4 4 1 2 + 503 202 2 O 2 2 1 -1 1 F py 3.937 4 4 1 3 + 504 202 2 O 3 2 1 0 1 F pz 3.937 4 4 1 4 + 505 202 2 O 4 2 1 1 1 F px 3.937 4 4 1 5 + 506 203 1 Mg 1 3 0 0 1 F s 6.620 -3 4 1 1 + 507 204 2 O 1 2 0 0 1 F s 3.305 -3 4 1 2 + 508 204 2 O 2 2 1 -1 1 F py 3.937 -3 4 1 3 + 509 204 2 O 3 2 1 0 1 F pz 3.937 -3 4 1 4 + 510 204 2 O 4 2 1 1 1 F px 3.937 -3 4 1 5 + 511 205 1 Mg 1 3 0 0 1 F s 6.620 -2 4 1 1 + 512 206 2 O 1 2 0 0 1 F s 3.305 -2 4 1 2 + 513 206 2 O 2 2 1 -1 1 F py 3.937 -2 4 1 3 + 514 206 2 O 3 2 1 0 1 F pz 3.937 -2 4 1 4 + 515 206 2 O 4 2 1 1 1 F px 3.937 -2 4 1 5 + 516 207 1 Mg 1 3 0 0 1 F s 6.620 -1 4 1 1 + 517 208 2 O 1 2 0 0 1 F s 3.305 -1 4 1 2 + 518 208 2 O 2 2 1 -1 1 F py 3.937 -1 4 1 3 + 519 208 2 O 3 2 1 0 1 F pz 3.937 -1 4 1 4 + 520 208 2 O 4 2 1 1 1 F px 3.937 -1 4 1 5 + 521 209 1 Mg 1 3 0 0 1 F s 6.620 0 -3 1 1 + 522 210 2 O 1 2 0 0 1 F s 3.305 0 -3 1 2 + 523 210 2 O 2 2 1 -1 1 F py 3.937 0 -3 1 3 + 524 210 2 O 3 2 1 0 1 F pz 3.937 0 -3 1 4 + 525 210 2 O 4 2 1 1 1 F px 3.937 0 -3 1 5 + 526 211 1 Mg 1 3 0 0 1 F s 6.620 1 -3 1 1 + 527 212 2 O 1 2 0 0 1 F s 3.305 1 -3 1 2 + 528 212 2 O 2 2 1 -1 1 F py 3.937 1 -3 1 3 + 529 212 2 O 3 2 1 0 1 F pz 3.937 1 -3 1 4 + 530 212 2 O 4 2 1 1 1 F px 3.937 1 -3 1 5 + 531 213 1 Mg 1 3 0 0 1 F s 6.620 2 -3 1 1 + 532 214 2 O 1 2 0 0 1 F s 3.305 2 -3 1 2 + 533 214 2 O 2 2 1 -1 1 F py 3.937 2 -3 1 3 + 534 214 2 O 3 2 1 0 1 F pz 3.937 2 -3 1 4 + 535 214 2 O 4 2 1 1 1 F px 3.937 2 -3 1 5 + 536 215 1 Mg 1 3 0 0 1 F s 6.620 3 -3 1 1 + 537 216 2 O 1 2 0 0 1 F s 3.305 3 -3 1 2 + 538 216 2 O 2 2 1 -1 1 F py 3.937 3 -3 1 3 + 539 216 2 O 3 2 1 0 1 F pz 3.937 3 -3 1 4 + 540 216 2 O 4 2 1 1 1 F px 3.937 3 -3 1 5 + 541 217 1 Mg 1 3 0 0 1 F s 6.620 4 -3 1 1 + 542 218 2 O 1 2 0 0 1 F s 3.305 4 -3 1 2 + 543 218 2 O 2 2 1 -1 1 F py 3.937 4 -3 1 3 + 544 218 2 O 3 2 1 0 1 F pz 3.937 4 -3 1 4 + 545 218 2 O 4 2 1 1 1 F px 3.937 4 -3 1 5 + 546 219 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 1 1 + 547 220 2 O 1 2 0 0 1 F s 3.305 -3 -3 1 2 + 548 220 2 O 2 2 1 -1 1 F py 3.937 -3 -3 1 3 + 549 220 2 O 3 2 1 0 1 F pz 3.937 -3 -3 1 4 + 550 220 2 O 4 2 1 1 1 F px 3.937 -3 -3 1 5 + 551 221 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 1 1 + 552 222 2 O 1 2 0 0 1 F s 3.305 -2 -3 1 2 + 553 222 2 O 2 2 1 -1 1 F py 3.937 -2 -3 1 3 + 554 222 2 O 3 2 1 0 1 F pz 3.937 -2 -3 1 4 + 555 222 2 O 4 2 1 1 1 F px 3.937 -2 -3 1 5 + 556 223 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 1 1 + 557 224 2 O 1 2 0 0 1 F s 3.305 -1 -3 1 2 + 558 224 2 O 2 2 1 -1 1 F py 3.937 -1 -3 1 3 + 559 224 2 O 3 2 1 0 1 F pz 3.937 -1 -3 1 4 + 560 224 2 O 4 2 1 1 1 F px 3.937 -1 -3 1 5 + 561 225 1 Mg 1 3 0 0 1 F s 6.620 0 -2 1 1 + 562 226 2 O 1 2 0 0 1 F s 3.305 0 -2 1 2 + 563 226 2 O 2 2 1 -1 1 F py 3.937 0 -2 1 3 + 564 226 2 O 3 2 1 0 1 F pz 3.937 0 -2 1 4 + 565 226 2 O 4 2 1 1 1 F px 3.937 0 -2 1 5 + 566 227 1 Mg 1 3 0 0 1 F s 6.620 1 -2 1 1 + 567 228 2 O 1 2 0 0 1 F s 3.305 1 -2 1 2 + 568 228 2 O 2 2 1 -1 1 F py 3.937 1 -2 1 3 + 569 228 2 O 3 2 1 0 1 F pz 3.937 1 -2 1 4 + 570 228 2 O 4 2 1 1 1 F px 3.937 1 -2 1 5 + 571 229 1 Mg 1 3 0 0 1 F s 6.620 2 -2 1 1 + 572 230 2 O 1 2 0 0 1 F s 3.305 2 -2 1 2 + 573 230 2 O 2 2 1 -1 1 F py 3.937 2 -2 1 3 + 574 230 2 O 3 2 1 0 1 F pz 3.937 2 -2 1 4 + 575 230 2 O 4 2 1 1 1 F px 3.937 2 -2 1 5 + 576 231 1 Mg 1 3 0 0 1 F s 6.620 3 -2 1 1 + 577 232 2 O 1 2 0 0 1 F s 3.305 3 -2 1 2 + 578 232 2 O 2 2 1 -1 1 F py 3.937 3 -2 1 3 + 579 232 2 O 3 2 1 0 1 F pz 3.937 3 -2 1 4 + 580 232 2 O 4 2 1 1 1 F px 3.937 3 -2 1 5 + 581 233 1 Mg 1 3 0 0 1 F s 6.620 4 -2 1 1 + 582 234 2 O 1 2 0 0 1 F s 3.305 4 -2 1 2 + 583 234 2 O 2 2 1 -1 1 F py 3.937 4 -2 1 3 + 584 234 2 O 3 2 1 0 1 F pz 3.937 4 -2 1 4 + 585 234 2 O 4 2 1 1 1 F px 3.937 4 -2 1 5 + 586 235 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 1 1 + 587 236 2 O 1 2 0 0 1 F s 3.305 -3 -2 1 2 + 588 236 2 O 2 2 1 -1 1 F py 3.937 -3 -2 1 3 + 589 236 2 O 3 2 1 0 1 F pz 3.937 -3 -2 1 4 + 590 236 2 O 4 2 1 1 1 F px 3.937 -3 -2 1 5 + 591 237 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 1 1 + 592 238 2 O 1 2 0 0 1 F s 3.305 -2 -2 1 2 + 593 238 2 O 2 2 1 -1 1 F py 3.937 -2 -2 1 3 + 594 238 2 O 3 2 1 0 1 F pz 3.937 -2 -2 1 4 + 595 238 2 O 4 2 1 1 1 F px 3.937 -2 -2 1 5 + 596 239 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 1 1 + 597 240 2 O 1 2 0 0 1 F s 3.305 -1 -2 1 2 + 598 240 2 O 2 2 1 -1 1 F py 3.937 -1 -2 1 3 + 599 240 2 O 3 2 1 0 1 F pz 3.937 -1 -2 1 4 + 600 240 2 O 4 2 1 1 1 F px 3.937 -1 -2 1 5 + 601 241 1 Mg 1 3 0 0 1 F s 6.620 0 -1 1 1 + 602 242 2 O 1 2 0 0 1 F s 3.305 0 -1 1 2 + 603 242 2 O 2 2 1 -1 1 F py 3.937 0 -1 1 3 + 604 242 2 O 3 2 1 0 1 F pz 3.937 0 -1 1 4 + 605 242 2 O 4 2 1 1 1 F px 3.937 0 -1 1 5 + 606 243 1 Mg 1 3 0 0 1 F s 6.620 1 -1 1 1 + 607 244 2 O 1 2 0 0 1 F s 3.305 1 -1 1 2 + 608 244 2 O 2 2 1 -1 1 F py 3.937 1 -1 1 3 + 609 244 2 O 3 2 1 0 1 F pz 3.937 1 -1 1 4 + 610 244 2 O 4 2 1 1 1 F px 3.937 1 -1 1 5 + 611 245 1 Mg 1 3 0 0 1 F s 6.620 2 -1 1 1 + 612 246 2 O 1 2 0 0 1 F s 3.305 2 -1 1 2 + 613 246 2 O 2 2 1 -1 1 F py 3.937 2 -1 1 3 + 614 246 2 O 3 2 1 0 1 F pz 3.937 2 -1 1 4 + 615 246 2 O 4 2 1 1 1 F px 3.937 2 -1 1 5 + 616 247 1 Mg 1 3 0 0 1 F s 6.620 3 -1 1 1 + 617 248 2 O 1 2 0 0 1 F s 3.305 3 -1 1 2 + 618 248 2 O 2 2 1 -1 1 F py 3.937 3 -1 1 3 + 619 248 2 O 3 2 1 0 1 F pz 3.937 3 -1 1 4 + 620 248 2 O 4 2 1 1 1 F px 3.937 3 -1 1 5 + 621 249 1 Mg 1 3 0 0 1 F s 6.620 4 -1 1 1 + 622 250 2 O 1 2 0 0 1 F s 3.305 4 -1 1 2 + 623 250 2 O 2 2 1 -1 1 F py 3.937 4 -1 1 3 + 624 250 2 O 3 2 1 0 1 F pz 3.937 4 -1 1 4 + 625 250 2 O 4 2 1 1 1 F px 3.937 4 -1 1 5 + 626 251 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 1 1 + 627 252 2 O 1 2 0 0 1 F s 3.305 -3 -1 1 2 + 628 252 2 O 2 2 1 -1 1 F py 3.937 -3 -1 1 3 + 629 252 2 O 3 2 1 0 1 F pz 3.937 -3 -1 1 4 + 630 252 2 O 4 2 1 1 1 F px 3.937 -3 -1 1 5 + 631 253 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 1 1 + 632 254 2 O 1 2 0 0 1 F s 3.305 -2 -1 1 2 + 633 254 2 O 2 2 1 -1 1 F py 3.937 -2 -1 1 3 + 634 254 2 O 3 2 1 0 1 F pz 3.937 -2 -1 1 4 + 635 254 2 O 4 2 1 1 1 F px 3.937 -2 -1 1 5 + 636 255 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 1 1 + 637 256 2 O 1 2 0 0 1 F s 3.305 -1 -1 1 2 + 638 256 2 O 2 2 1 -1 1 F py 3.937 -1 -1 1 3 + 639 256 2 O 3 2 1 0 1 F pz 3.937 -1 -1 1 4 + 640 256 2 O 4 2 1 1 1 F px 3.937 -1 -1 1 5 + 641 257 1 Mg 1 3 0 0 1 F s 6.620 0 0 2 1 + 642 258 2 O 1 2 0 0 1 F s 3.305 0 0 2 2 + 643 258 2 O 2 2 1 -1 1 F py 3.937 0 0 2 3 + 644 258 2 O 3 2 1 0 1 F pz 3.937 0 0 2 4 + 645 258 2 O 4 2 1 1 1 F px 3.937 0 0 2 5 + 646 259 1 Mg 1 3 0 0 1 F s 6.620 1 0 2 1 + 647 260 2 O 1 2 0 0 1 F s 3.305 1 0 2 2 + 648 260 2 O 2 2 1 -1 1 F py 3.937 1 0 2 3 + 649 260 2 O 3 2 1 0 1 F pz 3.937 1 0 2 4 + 650 260 2 O 4 2 1 1 1 F px 3.937 1 0 2 5 + 651 261 1 Mg 1 3 0 0 1 F s 6.620 2 0 2 1 + 652 262 2 O 1 2 0 0 1 F s 3.305 2 0 2 2 + 653 262 2 O 2 2 1 -1 1 F py 3.937 2 0 2 3 + 654 262 2 O 3 2 1 0 1 F pz 3.937 2 0 2 4 + 655 262 2 O 4 2 1 1 1 F px 3.937 2 0 2 5 + 656 263 1 Mg 1 3 0 0 1 F s 6.620 3 0 2 1 + 657 264 2 O 1 2 0 0 1 F s 3.305 3 0 2 2 + 658 264 2 O 2 2 1 -1 1 F py 3.937 3 0 2 3 + 659 264 2 O 3 2 1 0 1 F pz 3.937 3 0 2 4 + 660 264 2 O 4 2 1 1 1 F px 3.937 3 0 2 5 + 661 265 1 Mg 1 3 0 0 1 F s 6.620 4 0 2 1 + 662 266 2 O 1 2 0 0 1 F s 3.305 4 0 2 2 + 663 266 2 O 2 2 1 -1 1 F py 3.937 4 0 2 3 + 664 266 2 O 3 2 1 0 1 F pz 3.937 4 0 2 4 + 665 266 2 O 4 2 1 1 1 F px 3.937 4 0 2 5 + 666 267 1 Mg 1 3 0 0 1 F s 6.620 -3 0 2 1 + 667 268 2 O 1 2 0 0 1 F s 3.305 -3 0 2 2 + 668 268 2 O 2 2 1 -1 1 F py 3.937 -3 0 2 3 + 669 268 2 O 3 2 1 0 1 F pz 3.937 -3 0 2 4 + 670 268 2 O 4 2 1 1 1 F px 3.937 -3 0 2 5 + 671 269 1 Mg 1 3 0 0 1 F s 6.620 -2 0 2 1 + 672 270 2 O 1 2 0 0 1 F s 3.305 -2 0 2 2 + 673 270 2 O 2 2 1 -1 1 F py 3.937 -2 0 2 3 + 674 270 2 O 3 2 1 0 1 F pz 3.937 -2 0 2 4 + 675 270 2 O 4 2 1 1 1 F px 3.937 -2 0 2 5 + 676 271 1 Mg 1 3 0 0 1 F s 6.620 -1 0 2 1 + 677 272 2 O 1 2 0 0 1 F s 3.305 -1 0 2 2 + 678 272 2 O 2 2 1 -1 1 F py 3.937 -1 0 2 3 + 679 272 2 O 3 2 1 0 1 F pz 3.937 -1 0 2 4 + 680 272 2 O 4 2 1 1 1 F px 3.937 -1 0 2 5 + 681 273 1 Mg 1 3 0 0 1 F s 6.620 0 1 2 1 + 682 274 2 O 1 2 0 0 1 F s 3.305 0 1 2 2 + 683 274 2 O 2 2 1 -1 1 F py 3.937 0 1 2 3 + 684 274 2 O 3 2 1 0 1 F pz 3.937 0 1 2 4 + 685 274 2 O 4 2 1 1 1 F px 3.937 0 1 2 5 + 686 275 1 Mg 1 3 0 0 1 F s 6.620 1 1 2 1 + 687 276 2 O 1 2 0 0 1 F s 3.305 1 1 2 2 + 688 276 2 O 2 2 1 -1 1 F py 3.937 1 1 2 3 + 689 276 2 O 3 2 1 0 1 F pz 3.937 1 1 2 4 + 690 276 2 O 4 2 1 1 1 F px 3.937 1 1 2 5 + 691 277 1 Mg 1 3 0 0 1 F s 6.620 2 1 2 1 + 692 278 2 O 1 2 0 0 1 F s 3.305 2 1 2 2 + 693 278 2 O 2 2 1 -1 1 F py 3.937 2 1 2 3 + 694 278 2 O 3 2 1 0 1 F pz 3.937 2 1 2 4 + 695 278 2 O 4 2 1 1 1 F px 3.937 2 1 2 5 + 696 279 1 Mg 1 3 0 0 1 F s 6.620 3 1 2 1 + 697 280 2 O 1 2 0 0 1 F s 3.305 3 1 2 2 + 698 280 2 O 2 2 1 -1 1 F py 3.937 3 1 2 3 + 699 280 2 O 3 2 1 0 1 F pz 3.937 3 1 2 4 + 700 280 2 O 4 2 1 1 1 F px 3.937 3 1 2 5 + 701 281 1 Mg 1 3 0 0 1 F s 6.620 4 1 2 1 + 702 282 2 O 1 2 0 0 1 F s 3.305 4 1 2 2 + 703 282 2 O 2 2 1 -1 1 F py 3.937 4 1 2 3 + 704 282 2 O 3 2 1 0 1 F pz 3.937 4 1 2 4 + 705 282 2 O 4 2 1 1 1 F px 3.937 4 1 2 5 + 706 283 1 Mg 1 3 0 0 1 F s 6.620 -3 1 2 1 + 707 284 2 O 1 2 0 0 1 F s 3.305 -3 1 2 2 + 708 284 2 O 2 2 1 -1 1 F py 3.937 -3 1 2 3 + 709 284 2 O 3 2 1 0 1 F pz 3.937 -3 1 2 4 + 710 284 2 O 4 2 1 1 1 F px 3.937 -3 1 2 5 + 711 285 1 Mg 1 3 0 0 1 F s 6.620 -2 1 2 1 + 712 286 2 O 1 2 0 0 1 F s 3.305 -2 1 2 2 + 713 286 2 O 2 2 1 -1 1 F py 3.937 -2 1 2 3 + 714 286 2 O 3 2 1 0 1 F pz 3.937 -2 1 2 4 + 715 286 2 O 4 2 1 1 1 F px 3.937 -2 1 2 5 + 716 287 1 Mg 1 3 0 0 1 F s 6.620 -1 1 2 1 + 717 288 2 O 1 2 0 0 1 F s 3.305 -1 1 2 2 + 718 288 2 O 2 2 1 -1 1 F py 3.937 -1 1 2 3 + 719 288 2 O 3 2 1 0 1 F pz 3.937 -1 1 2 4 + 720 288 2 O 4 2 1 1 1 F px 3.937 -1 1 2 5 + 721 289 1 Mg 1 3 0 0 1 F s 6.620 0 2 2 1 + 722 290 2 O 1 2 0 0 1 F s 3.305 0 2 2 2 + 723 290 2 O 2 2 1 -1 1 F py 3.937 0 2 2 3 + 724 290 2 O 3 2 1 0 1 F pz 3.937 0 2 2 4 + 725 290 2 O 4 2 1 1 1 F px 3.937 0 2 2 5 + 726 291 1 Mg 1 3 0 0 1 F s 6.620 1 2 2 1 + 727 292 2 O 1 2 0 0 1 F s 3.305 1 2 2 2 + 728 292 2 O 2 2 1 -1 1 F py 3.937 1 2 2 3 + 729 292 2 O 3 2 1 0 1 F pz 3.937 1 2 2 4 + 730 292 2 O 4 2 1 1 1 F px 3.937 1 2 2 5 + 731 293 1 Mg 1 3 0 0 1 F s 6.620 2 2 2 1 + 732 294 2 O 1 2 0 0 1 F s 3.305 2 2 2 2 + 733 294 2 O 2 2 1 -1 1 F py 3.937 2 2 2 3 + 734 294 2 O 3 2 1 0 1 F pz 3.937 2 2 2 4 + 735 294 2 O 4 2 1 1 1 F px 3.937 2 2 2 5 + 736 295 1 Mg 1 3 0 0 1 F s 6.620 3 2 2 1 + 737 296 2 O 1 2 0 0 1 F s 3.305 3 2 2 2 + 738 296 2 O 2 2 1 -1 1 F py 3.937 3 2 2 3 + 739 296 2 O 3 2 1 0 1 F pz 3.937 3 2 2 4 + 740 296 2 O 4 2 1 1 1 F px 3.937 3 2 2 5 + 741 297 1 Mg 1 3 0 0 1 F s 6.620 4 2 2 1 + 742 298 2 O 1 2 0 0 1 F s 3.305 4 2 2 2 + 743 298 2 O 2 2 1 -1 1 F py 3.937 4 2 2 3 + 744 298 2 O 3 2 1 0 1 F pz 3.937 4 2 2 4 + 745 298 2 O 4 2 1 1 1 F px 3.937 4 2 2 5 + 746 299 1 Mg 1 3 0 0 1 F s 6.620 -3 2 2 1 + 747 300 2 O 1 2 0 0 1 F s 3.305 -3 2 2 2 + 748 300 2 O 2 2 1 -1 1 F py 3.937 -3 2 2 3 + 749 300 2 O 3 2 1 0 1 F pz 3.937 -3 2 2 4 + 750 300 2 O 4 2 1 1 1 F px 3.937 -3 2 2 5 + 751 301 1 Mg 1 3 0 0 1 F s 6.620 -2 2 2 1 + 752 302 2 O 1 2 0 0 1 F s 3.305 -2 2 2 2 + 753 302 2 O 2 2 1 -1 1 F py 3.937 -2 2 2 3 + 754 302 2 O 3 2 1 0 1 F pz 3.937 -2 2 2 4 + 755 302 2 O 4 2 1 1 1 F px 3.937 -2 2 2 5 + 756 303 1 Mg 1 3 0 0 1 F s 6.620 -1 2 2 1 + 757 304 2 O 1 2 0 0 1 F s 3.305 -1 2 2 2 + 758 304 2 O 2 2 1 -1 1 F py 3.937 -1 2 2 3 + 759 304 2 O 3 2 1 0 1 F pz 3.937 -1 2 2 4 + 760 304 2 O 4 2 1 1 1 F px 3.937 -1 2 2 5 + 761 305 1 Mg 1 3 0 0 1 F s 6.620 0 3 2 1 + 762 306 2 O 1 2 0 0 1 F s 3.305 0 3 2 2 + 763 306 2 O 2 2 1 -1 1 F py 3.937 0 3 2 3 + 764 306 2 O 3 2 1 0 1 F pz 3.937 0 3 2 4 + 765 306 2 O 4 2 1 1 1 F px 3.937 0 3 2 5 + 766 307 1 Mg 1 3 0 0 1 F s 6.620 1 3 2 1 + 767 308 2 O 1 2 0 0 1 F s 3.305 1 3 2 2 + 768 308 2 O 2 2 1 -1 1 F py 3.937 1 3 2 3 + 769 308 2 O 3 2 1 0 1 F pz 3.937 1 3 2 4 + 770 308 2 O 4 2 1 1 1 F px 3.937 1 3 2 5 + 771 309 1 Mg 1 3 0 0 1 F s 6.620 2 3 2 1 + 772 310 2 O 1 2 0 0 1 F s 3.305 2 3 2 2 + 773 310 2 O 2 2 1 -1 1 F py 3.937 2 3 2 3 + 774 310 2 O 3 2 1 0 1 F pz 3.937 2 3 2 4 + 775 310 2 O 4 2 1 1 1 F px 3.937 2 3 2 5 + 776 311 1 Mg 1 3 0 0 1 F s 6.620 3 3 2 1 + 777 312 2 O 1 2 0 0 1 F s 3.305 3 3 2 2 + 778 312 2 O 2 2 1 -1 1 F py 3.937 3 3 2 3 + 779 312 2 O 3 2 1 0 1 F pz 3.937 3 3 2 4 + 780 312 2 O 4 2 1 1 1 F px 3.937 3 3 2 5 + 781 313 1 Mg 1 3 0 0 1 F s 6.620 4 3 2 1 + 782 314 2 O 1 2 0 0 1 F s 3.305 4 3 2 2 + 783 314 2 O 2 2 1 -1 1 F py 3.937 4 3 2 3 + 784 314 2 O 3 2 1 0 1 F pz 3.937 4 3 2 4 + 785 314 2 O 4 2 1 1 1 F px 3.937 4 3 2 5 + 786 315 1 Mg 1 3 0 0 1 F s 6.620 -3 3 2 1 + 787 316 2 O 1 2 0 0 1 F s 3.305 -3 3 2 2 + 788 316 2 O 2 2 1 -1 1 F py 3.937 -3 3 2 3 + 789 316 2 O 3 2 1 0 1 F pz 3.937 -3 3 2 4 + 790 316 2 O 4 2 1 1 1 F px 3.937 -3 3 2 5 + 791 317 1 Mg 1 3 0 0 1 F s 6.620 -2 3 2 1 + 792 318 2 O 1 2 0 0 1 F s 3.305 -2 3 2 2 + 793 318 2 O 2 2 1 -1 1 F py 3.937 -2 3 2 3 + 794 318 2 O 3 2 1 0 1 F pz 3.937 -2 3 2 4 + 795 318 2 O 4 2 1 1 1 F px 3.937 -2 3 2 5 + 796 319 1 Mg 1 3 0 0 1 F s 6.620 -1 3 2 1 + 797 320 2 O 1 2 0 0 1 F s 3.305 -1 3 2 2 + 798 320 2 O 2 2 1 -1 1 F py 3.937 -1 3 2 3 + 799 320 2 O 3 2 1 0 1 F pz 3.937 -1 3 2 4 + 800 320 2 O 4 2 1 1 1 F px 3.937 -1 3 2 5 + 801 321 1 Mg 1 3 0 0 1 F s 6.620 0 4 2 1 + 802 322 2 O 1 2 0 0 1 F s 3.305 0 4 2 2 + 803 322 2 O 2 2 1 -1 1 F py 3.937 0 4 2 3 + 804 322 2 O 3 2 1 0 1 F pz 3.937 0 4 2 4 + 805 322 2 O 4 2 1 1 1 F px 3.937 0 4 2 5 + 806 323 1 Mg 1 3 0 0 1 F s 6.620 1 4 2 1 + 807 324 2 O 1 2 0 0 1 F s 3.305 1 4 2 2 + 808 324 2 O 2 2 1 -1 1 F py 3.937 1 4 2 3 + 809 324 2 O 3 2 1 0 1 F pz 3.937 1 4 2 4 + 810 324 2 O 4 2 1 1 1 F px 3.937 1 4 2 5 + 811 325 1 Mg 1 3 0 0 1 F s 6.620 2 4 2 1 + 812 326 2 O 1 2 0 0 1 F s 3.305 2 4 2 2 + 813 326 2 O 2 2 1 -1 1 F py 3.937 2 4 2 3 + 814 326 2 O 3 2 1 0 1 F pz 3.937 2 4 2 4 + 815 326 2 O 4 2 1 1 1 F px 3.937 2 4 2 5 + 816 327 1 Mg 1 3 0 0 1 F s 6.620 3 4 2 1 + 817 328 2 O 1 2 0 0 1 F s 3.305 3 4 2 2 + 818 328 2 O 2 2 1 -1 1 F py 3.937 3 4 2 3 + 819 328 2 O 3 2 1 0 1 F pz 3.937 3 4 2 4 + 820 328 2 O 4 2 1 1 1 F px 3.937 3 4 2 5 + 821 329 1 Mg 1 3 0 0 1 F s 6.620 4 4 2 1 + 822 330 2 O 1 2 0 0 1 F s 3.305 4 4 2 2 + 823 330 2 O 2 2 1 -1 1 F py 3.937 4 4 2 3 + 824 330 2 O 3 2 1 0 1 F pz 3.937 4 4 2 4 + 825 330 2 O 4 2 1 1 1 F px 3.937 4 4 2 5 + 826 331 1 Mg 1 3 0 0 1 F s 6.620 -3 4 2 1 + 827 332 2 O 1 2 0 0 1 F s 3.305 -3 4 2 2 + 828 332 2 O 2 2 1 -1 1 F py 3.937 -3 4 2 3 + 829 332 2 O 3 2 1 0 1 F pz 3.937 -3 4 2 4 + 830 332 2 O 4 2 1 1 1 F px 3.937 -3 4 2 5 + 831 333 1 Mg 1 3 0 0 1 F s 6.620 -2 4 2 1 + 832 334 2 O 1 2 0 0 1 F s 3.305 -2 4 2 2 + 833 334 2 O 2 2 1 -1 1 F py 3.937 -2 4 2 3 + 834 334 2 O 3 2 1 0 1 F pz 3.937 -2 4 2 4 + 835 334 2 O 4 2 1 1 1 F px 3.937 -2 4 2 5 + 836 335 1 Mg 1 3 0 0 1 F s 6.620 -1 4 2 1 + 837 336 2 O 1 2 0 0 1 F s 3.305 -1 4 2 2 + 838 336 2 O 2 2 1 -1 1 F py 3.937 -1 4 2 3 + 839 336 2 O 3 2 1 0 1 F pz 3.937 -1 4 2 4 + 840 336 2 O 4 2 1 1 1 F px 3.937 -1 4 2 5 + 841 337 1 Mg 1 3 0 0 1 F s 6.620 0 -3 2 1 + 842 338 2 O 1 2 0 0 1 F s 3.305 0 -3 2 2 + 843 338 2 O 2 2 1 -1 1 F py 3.937 0 -3 2 3 + 844 338 2 O 3 2 1 0 1 F pz 3.937 0 -3 2 4 + 845 338 2 O 4 2 1 1 1 F px 3.937 0 -3 2 5 + 846 339 1 Mg 1 3 0 0 1 F s 6.620 1 -3 2 1 + 847 340 2 O 1 2 0 0 1 F s 3.305 1 -3 2 2 + 848 340 2 O 2 2 1 -1 1 F py 3.937 1 -3 2 3 + 849 340 2 O 3 2 1 0 1 F pz 3.937 1 -3 2 4 + 850 340 2 O 4 2 1 1 1 F px 3.937 1 -3 2 5 + 851 341 1 Mg 1 3 0 0 1 F s 6.620 2 -3 2 1 + 852 342 2 O 1 2 0 0 1 F s 3.305 2 -3 2 2 + 853 342 2 O 2 2 1 -1 1 F py 3.937 2 -3 2 3 + 854 342 2 O 3 2 1 0 1 F pz 3.937 2 -3 2 4 + 855 342 2 O 4 2 1 1 1 F px 3.937 2 -3 2 5 + 856 343 1 Mg 1 3 0 0 1 F s 6.620 3 -3 2 1 + 857 344 2 O 1 2 0 0 1 F s 3.305 3 -3 2 2 + 858 344 2 O 2 2 1 -1 1 F py 3.937 3 -3 2 3 + 859 344 2 O 3 2 1 0 1 F pz 3.937 3 -3 2 4 + 860 344 2 O 4 2 1 1 1 F px 3.937 3 -3 2 5 + 861 345 1 Mg 1 3 0 0 1 F s 6.620 4 -3 2 1 + 862 346 2 O 1 2 0 0 1 F s 3.305 4 -3 2 2 + 863 346 2 O 2 2 1 -1 1 F py 3.937 4 -3 2 3 + 864 346 2 O 3 2 1 0 1 F pz 3.937 4 -3 2 4 + 865 346 2 O 4 2 1 1 1 F px 3.937 4 -3 2 5 + 866 347 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 2 1 + 867 348 2 O 1 2 0 0 1 F s 3.305 -3 -3 2 2 + 868 348 2 O 2 2 1 -1 1 F py 3.937 -3 -3 2 3 + 869 348 2 O 3 2 1 0 1 F pz 3.937 -3 -3 2 4 + 870 348 2 O 4 2 1 1 1 F px 3.937 -3 -3 2 5 + 871 349 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 2 1 + 872 350 2 O 1 2 0 0 1 F s 3.305 -2 -3 2 2 + 873 350 2 O 2 2 1 -1 1 F py 3.937 -2 -3 2 3 + 874 350 2 O 3 2 1 0 1 F pz 3.937 -2 -3 2 4 + 875 350 2 O 4 2 1 1 1 F px 3.937 -2 -3 2 5 + 876 351 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 2 1 + 877 352 2 O 1 2 0 0 1 F s 3.305 -1 -3 2 2 + 878 352 2 O 2 2 1 -1 1 F py 3.937 -1 -3 2 3 + 879 352 2 O 3 2 1 0 1 F pz 3.937 -1 -3 2 4 + 880 352 2 O 4 2 1 1 1 F px 3.937 -1 -3 2 5 + 881 353 1 Mg 1 3 0 0 1 F s 6.620 0 -2 2 1 + 882 354 2 O 1 2 0 0 1 F s 3.305 0 -2 2 2 + 883 354 2 O 2 2 1 -1 1 F py 3.937 0 -2 2 3 + 884 354 2 O 3 2 1 0 1 F pz 3.937 0 -2 2 4 + 885 354 2 O 4 2 1 1 1 F px 3.937 0 -2 2 5 + 886 355 1 Mg 1 3 0 0 1 F s 6.620 1 -2 2 1 + 887 356 2 O 1 2 0 0 1 F s 3.305 1 -2 2 2 + 888 356 2 O 2 2 1 -1 1 F py 3.937 1 -2 2 3 + 889 356 2 O 3 2 1 0 1 F pz 3.937 1 -2 2 4 + 890 356 2 O 4 2 1 1 1 F px 3.937 1 -2 2 5 + 891 357 1 Mg 1 3 0 0 1 F s 6.620 2 -2 2 1 + 892 358 2 O 1 2 0 0 1 F s 3.305 2 -2 2 2 + 893 358 2 O 2 2 1 -1 1 F py 3.937 2 -2 2 3 + 894 358 2 O 3 2 1 0 1 F pz 3.937 2 -2 2 4 + 895 358 2 O 4 2 1 1 1 F px 3.937 2 -2 2 5 + 896 359 1 Mg 1 3 0 0 1 F s 6.620 3 -2 2 1 + 897 360 2 O 1 2 0 0 1 F s 3.305 3 -2 2 2 + 898 360 2 O 2 2 1 -1 1 F py 3.937 3 -2 2 3 + 899 360 2 O 3 2 1 0 1 F pz 3.937 3 -2 2 4 + 900 360 2 O 4 2 1 1 1 F px 3.937 3 -2 2 5 + 901 361 1 Mg 1 3 0 0 1 F s 6.620 4 -2 2 1 + 902 362 2 O 1 2 0 0 1 F s 3.305 4 -2 2 2 + 903 362 2 O 2 2 1 -1 1 F py 3.937 4 -2 2 3 + 904 362 2 O 3 2 1 0 1 F pz 3.937 4 -2 2 4 + 905 362 2 O 4 2 1 1 1 F px 3.937 4 -2 2 5 + 906 363 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 2 1 + 907 364 2 O 1 2 0 0 1 F s 3.305 -3 -2 2 2 + 908 364 2 O 2 2 1 -1 1 F py 3.937 -3 -2 2 3 + 909 364 2 O 3 2 1 0 1 F pz 3.937 -3 -2 2 4 + 910 364 2 O 4 2 1 1 1 F px 3.937 -3 -2 2 5 + 911 365 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 2 1 + 912 366 2 O 1 2 0 0 1 F s 3.305 -2 -2 2 2 + 913 366 2 O 2 2 1 -1 1 F py 3.937 -2 -2 2 3 + 914 366 2 O 3 2 1 0 1 F pz 3.937 -2 -2 2 4 + 915 366 2 O 4 2 1 1 1 F px 3.937 -2 -2 2 5 + 916 367 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 2 1 + 917 368 2 O 1 2 0 0 1 F s 3.305 -1 -2 2 2 + 918 368 2 O 2 2 1 -1 1 F py 3.937 -1 -2 2 3 + 919 368 2 O 3 2 1 0 1 F pz 3.937 -1 -2 2 4 + 920 368 2 O 4 2 1 1 1 F px 3.937 -1 -2 2 5 + 921 369 1 Mg 1 3 0 0 1 F s 6.620 0 -1 2 1 + 922 370 2 O 1 2 0 0 1 F s 3.305 0 -1 2 2 + 923 370 2 O 2 2 1 -1 1 F py 3.937 0 -1 2 3 + 924 370 2 O 3 2 1 0 1 F pz 3.937 0 -1 2 4 + 925 370 2 O 4 2 1 1 1 F px 3.937 0 -1 2 5 + 926 371 1 Mg 1 3 0 0 1 F s 6.620 1 -1 2 1 + 927 372 2 O 1 2 0 0 1 F s 3.305 1 -1 2 2 + 928 372 2 O 2 2 1 -1 1 F py 3.937 1 -1 2 3 + 929 372 2 O 3 2 1 0 1 F pz 3.937 1 -1 2 4 + 930 372 2 O 4 2 1 1 1 F px 3.937 1 -1 2 5 + 931 373 1 Mg 1 3 0 0 1 F s 6.620 2 -1 2 1 + 932 374 2 O 1 2 0 0 1 F s 3.305 2 -1 2 2 + 933 374 2 O 2 2 1 -1 1 F py 3.937 2 -1 2 3 + 934 374 2 O 3 2 1 0 1 F pz 3.937 2 -1 2 4 + 935 374 2 O 4 2 1 1 1 F px 3.937 2 -1 2 5 + 936 375 1 Mg 1 3 0 0 1 F s 6.620 3 -1 2 1 + 937 376 2 O 1 2 0 0 1 F s 3.305 3 -1 2 2 + 938 376 2 O 2 2 1 -1 1 F py 3.937 3 -1 2 3 + 939 376 2 O 3 2 1 0 1 F pz 3.937 3 -1 2 4 + 940 376 2 O 4 2 1 1 1 F px 3.937 3 -1 2 5 + 941 377 1 Mg 1 3 0 0 1 F s 6.620 4 -1 2 1 + 942 378 2 O 1 2 0 0 1 F s 3.305 4 -1 2 2 + 943 378 2 O 2 2 1 -1 1 F py 3.937 4 -1 2 3 + 944 378 2 O 3 2 1 0 1 F pz 3.937 4 -1 2 4 + 945 378 2 O 4 2 1 1 1 F px 3.937 4 -1 2 5 + 946 379 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 2 1 + 947 380 2 O 1 2 0 0 1 F s 3.305 -3 -1 2 2 + 948 380 2 O 2 2 1 -1 1 F py 3.937 -3 -1 2 3 + 949 380 2 O 3 2 1 0 1 F pz 3.937 -3 -1 2 4 + 950 380 2 O 4 2 1 1 1 F px 3.937 -3 -1 2 5 + 951 381 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 2 1 + 952 382 2 O 1 2 0 0 1 F s 3.305 -2 -1 2 2 + 953 382 2 O 2 2 1 -1 1 F py 3.937 -2 -1 2 3 + 954 382 2 O 3 2 1 0 1 F pz 3.937 -2 -1 2 4 + 955 382 2 O 4 2 1 1 1 F px 3.937 -2 -1 2 5 + 956 383 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 2 1 + 957 384 2 O 1 2 0 0 1 F s 3.305 -1 -1 2 2 + 958 384 2 O 2 2 1 -1 1 F py 3.937 -1 -1 2 3 + 959 384 2 O 3 2 1 0 1 F pz 3.937 -1 -1 2 4 + 960 384 2 O 4 2 1 1 1 F px 3.937 -1 -1 2 5 + 961 385 1 Mg 1 3 0 0 1 F s 6.620 0 0 3 1 + 962 386 2 O 1 2 0 0 1 F s 3.305 0 0 3 2 + 963 386 2 O 2 2 1 -1 1 F py 3.937 0 0 3 3 + 964 386 2 O 3 2 1 0 1 F pz 3.937 0 0 3 4 + 965 386 2 O 4 2 1 1 1 F px 3.937 0 0 3 5 + 966 387 1 Mg 1 3 0 0 1 F s 6.620 1 0 3 1 + 967 388 2 O 1 2 0 0 1 F s 3.305 1 0 3 2 + 968 388 2 O 2 2 1 -1 1 F py 3.937 1 0 3 3 + 969 388 2 O 3 2 1 0 1 F pz 3.937 1 0 3 4 + 970 388 2 O 4 2 1 1 1 F px 3.937 1 0 3 5 + 971 389 1 Mg 1 3 0 0 1 F s 6.620 2 0 3 1 + 972 390 2 O 1 2 0 0 1 F s 3.305 2 0 3 2 + 973 390 2 O 2 2 1 -1 1 F py 3.937 2 0 3 3 + 974 390 2 O 3 2 1 0 1 F pz 3.937 2 0 3 4 + 975 390 2 O 4 2 1 1 1 F px 3.937 2 0 3 5 + 976 391 1 Mg 1 3 0 0 1 F s 6.620 3 0 3 1 + 977 392 2 O 1 2 0 0 1 F s 3.305 3 0 3 2 + 978 392 2 O 2 2 1 -1 1 F py 3.937 3 0 3 3 + 979 392 2 O 3 2 1 0 1 F pz 3.937 3 0 3 4 + 980 392 2 O 4 2 1 1 1 F px 3.937 3 0 3 5 + 981 393 1 Mg 1 3 0 0 1 F s 6.620 4 0 3 1 + 982 394 2 O 1 2 0 0 1 F s 3.305 4 0 3 2 + 983 394 2 O 2 2 1 -1 1 F py 3.937 4 0 3 3 + 984 394 2 O 3 2 1 0 1 F pz 3.937 4 0 3 4 + 985 394 2 O 4 2 1 1 1 F px 3.937 4 0 3 5 + 986 395 1 Mg 1 3 0 0 1 F s 6.620 -3 0 3 1 + 987 396 2 O 1 2 0 0 1 F s 3.305 -3 0 3 2 + 988 396 2 O 2 2 1 -1 1 F py 3.937 -3 0 3 3 + 989 396 2 O 3 2 1 0 1 F pz 3.937 -3 0 3 4 + 990 396 2 O 4 2 1 1 1 F px 3.937 -3 0 3 5 + 991 397 1 Mg 1 3 0 0 1 F s 6.620 -2 0 3 1 + 992 398 2 O 1 2 0 0 1 F s 3.305 -2 0 3 2 + 993 398 2 O 2 2 1 -1 1 F py 3.937 -2 0 3 3 + 994 398 2 O 3 2 1 0 1 F pz 3.937 -2 0 3 4 + 995 398 2 O 4 2 1 1 1 F px 3.937 -2 0 3 5 + 996 399 1 Mg 1 3 0 0 1 F s 6.620 -1 0 3 1 + 997 400 2 O 1 2 0 0 1 F s 3.305 -1 0 3 2 + 998 400 2 O 2 2 1 -1 1 F py 3.937 -1 0 3 3 + 999 400 2 O 3 2 1 0 1 F pz 3.937 -1 0 3 4 + 1000 400 2 O 4 2 1 1 1 F px 3.937 -1 0 3 5 + 1001 401 1 Mg 1 3 0 0 1 F s 6.620 0 1 3 1 + 1002 402 2 O 1 2 0 0 1 F s 3.305 0 1 3 2 + 1003 402 2 O 2 2 1 -1 1 F py 3.937 0 1 3 3 + 1004 402 2 O 3 2 1 0 1 F pz 3.937 0 1 3 4 + 1005 402 2 O 4 2 1 1 1 F px 3.937 0 1 3 5 + 1006 403 1 Mg 1 3 0 0 1 F s 6.620 1 1 3 1 + 1007 404 2 O 1 2 0 0 1 F s 3.305 1 1 3 2 + 1008 404 2 O 2 2 1 -1 1 F py 3.937 1 1 3 3 + 1009 404 2 O 3 2 1 0 1 F pz 3.937 1 1 3 4 + 1010 404 2 O 4 2 1 1 1 F px 3.937 1 1 3 5 + 1011 405 1 Mg 1 3 0 0 1 F s 6.620 2 1 3 1 + 1012 406 2 O 1 2 0 0 1 F s 3.305 2 1 3 2 + 1013 406 2 O 2 2 1 -1 1 F py 3.937 2 1 3 3 + 1014 406 2 O 3 2 1 0 1 F pz 3.937 2 1 3 4 + 1015 406 2 O 4 2 1 1 1 F px 3.937 2 1 3 5 + 1016 407 1 Mg 1 3 0 0 1 F s 6.620 3 1 3 1 + 1017 408 2 O 1 2 0 0 1 F s 3.305 3 1 3 2 + 1018 408 2 O 2 2 1 -1 1 F py 3.937 3 1 3 3 + 1019 408 2 O 3 2 1 0 1 F pz 3.937 3 1 3 4 + 1020 408 2 O 4 2 1 1 1 F px 3.937 3 1 3 5 + 1021 409 1 Mg 1 3 0 0 1 F s 6.620 4 1 3 1 + 1022 410 2 O 1 2 0 0 1 F s 3.305 4 1 3 2 + 1023 410 2 O 2 2 1 -1 1 F py 3.937 4 1 3 3 + 1024 410 2 O 3 2 1 0 1 F pz 3.937 4 1 3 4 + 1025 410 2 O 4 2 1 1 1 F px 3.937 4 1 3 5 + 1026 411 1 Mg 1 3 0 0 1 F s 6.620 -3 1 3 1 + 1027 412 2 O 1 2 0 0 1 F s 3.305 -3 1 3 2 + 1028 412 2 O 2 2 1 -1 1 F py 3.937 -3 1 3 3 + 1029 412 2 O 3 2 1 0 1 F pz 3.937 -3 1 3 4 + 1030 412 2 O 4 2 1 1 1 F px 3.937 -3 1 3 5 + 1031 413 1 Mg 1 3 0 0 1 F s 6.620 -2 1 3 1 + 1032 414 2 O 1 2 0 0 1 F s 3.305 -2 1 3 2 + 1033 414 2 O 2 2 1 -1 1 F py 3.937 -2 1 3 3 + 1034 414 2 O 3 2 1 0 1 F pz 3.937 -2 1 3 4 + 1035 414 2 O 4 2 1 1 1 F px 3.937 -2 1 3 5 + 1036 415 1 Mg 1 3 0 0 1 F s 6.620 -1 1 3 1 + 1037 416 2 O 1 2 0 0 1 F s 3.305 -1 1 3 2 + 1038 416 2 O 2 2 1 -1 1 F py 3.937 -1 1 3 3 + 1039 416 2 O 3 2 1 0 1 F pz 3.937 -1 1 3 4 + 1040 416 2 O 4 2 1 1 1 F px 3.937 -1 1 3 5 + 1041 417 1 Mg 1 3 0 0 1 F s 6.620 0 2 3 1 + 1042 418 2 O 1 2 0 0 1 F s 3.305 0 2 3 2 + 1043 418 2 O 2 2 1 -1 1 F py 3.937 0 2 3 3 + 1044 418 2 O 3 2 1 0 1 F pz 3.937 0 2 3 4 + 1045 418 2 O 4 2 1 1 1 F px 3.937 0 2 3 5 + 1046 419 1 Mg 1 3 0 0 1 F s 6.620 1 2 3 1 + 1047 420 2 O 1 2 0 0 1 F s 3.305 1 2 3 2 + 1048 420 2 O 2 2 1 -1 1 F py 3.937 1 2 3 3 + 1049 420 2 O 3 2 1 0 1 F pz 3.937 1 2 3 4 + 1050 420 2 O 4 2 1 1 1 F px 3.937 1 2 3 5 + 1051 421 1 Mg 1 3 0 0 1 F s 6.620 2 2 3 1 + 1052 422 2 O 1 2 0 0 1 F s 3.305 2 2 3 2 + 1053 422 2 O 2 2 1 -1 1 F py 3.937 2 2 3 3 + 1054 422 2 O 3 2 1 0 1 F pz 3.937 2 2 3 4 + 1055 422 2 O 4 2 1 1 1 F px 3.937 2 2 3 5 + 1056 423 1 Mg 1 3 0 0 1 F s 6.620 3 2 3 1 + 1057 424 2 O 1 2 0 0 1 F s 3.305 3 2 3 2 + 1058 424 2 O 2 2 1 -1 1 F py 3.937 3 2 3 3 + 1059 424 2 O 3 2 1 0 1 F pz 3.937 3 2 3 4 + 1060 424 2 O 4 2 1 1 1 F px 3.937 3 2 3 5 + 1061 425 1 Mg 1 3 0 0 1 F s 6.620 4 2 3 1 + 1062 426 2 O 1 2 0 0 1 F s 3.305 4 2 3 2 + 1063 426 2 O 2 2 1 -1 1 F py 3.937 4 2 3 3 + 1064 426 2 O 3 2 1 0 1 F pz 3.937 4 2 3 4 + 1065 426 2 O 4 2 1 1 1 F px 3.937 4 2 3 5 + 1066 427 1 Mg 1 3 0 0 1 F s 6.620 -3 2 3 1 + 1067 428 2 O 1 2 0 0 1 F s 3.305 -3 2 3 2 + 1068 428 2 O 2 2 1 -1 1 F py 3.937 -3 2 3 3 + 1069 428 2 O 3 2 1 0 1 F pz 3.937 -3 2 3 4 + 1070 428 2 O 4 2 1 1 1 F px 3.937 -3 2 3 5 + 1071 429 1 Mg 1 3 0 0 1 F s 6.620 -2 2 3 1 + 1072 430 2 O 1 2 0 0 1 F s 3.305 -2 2 3 2 + 1073 430 2 O 2 2 1 -1 1 F py 3.937 -2 2 3 3 + 1074 430 2 O 3 2 1 0 1 F pz 3.937 -2 2 3 4 + 1075 430 2 O 4 2 1 1 1 F px 3.937 -2 2 3 5 + 1076 431 1 Mg 1 3 0 0 1 F s 6.620 -1 2 3 1 + 1077 432 2 O 1 2 0 0 1 F s 3.305 -1 2 3 2 + 1078 432 2 O 2 2 1 -1 1 F py 3.937 -1 2 3 3 + 1079 432 2 O 3 2 1 0 1 F pz 3.937 -1 2 3 4 + 1080 432 2 O 4 2 1 1 1 F px 3.937 -1 2 3 5 + 1081 433 1 Mg 1 3 0 0 1 F s 6.620 0 3 3 1 + 1082 434 2 O 1 2 0 0 1 F s 3.305 0 3 3 2 + 1083 434 2 O 2 2 1 -1 1 F py 3.937 0 3 3 3 + 1084 434 2 O 3 2 1 0 1 F pz 3.937 0 3 3 4 + 1085 434 2 O 4 2 1 1 1 F px 3.937 0 3 3 5 + 1086 435 1 Mg 1 3 0 0 1 F s 6.620 1 3 3 1 + 1087 436 2 O 1 2 0 0 1 F s 3.305 1 3 3 2 + 1088 436 2 O 2 2 1 -1 1 F py 3.937 1 3 3 3 + 1089 436 2 O 3 2 1 0 1 F pz 3.937 1 3 3 4 + 1090 436 2 O 4 2 1 1 1 F px 3.937 1 3 3 5 + 1091 437 1 Mg 1 3 0 0 1 F s 6.620 2 3 3 1 + 1092 438 2 O 1 2 0 0 1 F s 3.305 2 3 3 2 + 1093 438 2 O 2 2 1 -1 1 F py 3.937 2 3 3 3 + 1094 438 2 O 3 2 1 0 1 F pz 3.937 2 3 3 4 + 1095 438 2 O 4 2 1 1 1 F px 3.937 2 3 3 5 + 1096 439 1 Mg 1 3 0 0 1 F s 6.620 3 3 3 1 + 1097 440 2 O 1 2 0 0 1 F s 3.305 3 3 3 2 + 1098 440 2 O 2 2 1 -1 1 F py 3.937 3 3 3 3 + 1099 440 2 O 3 2 1 0 1 F pz 3.937 3 3 3 4 + 1100 440 2 O 4 2 1 1 1 F px 3.937 3 3 3 5 + 1101 441 1 Mg 1 3 0 0 1 F s 6.620 4 3 3 1 + 1102 442 2 O 1 2 0 0 1 F s 3.305 4 3 3 2 + 1103 442 2 O 2 2 1 -1 1 F py 3.937 4 3 3 3 + 1104 442 2 O 3 2 1 0 1 F pz 3.937 4 3 3 4 + 1105 442 2 O 4 2 1 1 1 F px 3.937 4 3 3 5 + 1106 443 1 Mg 1 3 0 0 1 F s 6.620 -3 3 3 1 + 1107 444 2 O 1 2 0 0 1 F s 3.305 -3 3 3 2 + 1108 444 2 O 2 2 1 -1 1 F py 3.937 -3 3 3 3 + 1109 444 2 O 3 2 1 0 1 F pz 3.937 -3 3 3 4 + 1110 444 2 O 4 2 1 1 1 F px 3.937 -3 3 3 5 + 1111 445 1 Mg 1 3 0 0 1 F s 6.620 -2 3 3 1 + 1112 446 2 O 1 2 0 0 1 F s 3.305 -2 3 3 2 + 1113 446 2 O 2 2 1 -1 1 F py 3.937 -2 3 3 3 + 1114 446 2 O 3 2 1 0 1 F pz 3.937 -2 3 3 4 + 1115 446 2 O 4 2 1 1 1 F px 3.937 -2 3 3 5 + 1116 447 1 Mg 1 3 0 0 1 F s 6.620 -1 3 3 1 + 1117 448 2 O 1 2 0 0 1 F s 3.305 -1 3 3 2 + 1118 448 2 O 2 2 1 -1 1 F py 3.937 -1 3 3 3 + 1119 448 2 O 3 2 1 0 1 F pz 3.937 -1 3 3 4 + 1120 448 2 O 4 2 1 1 1 F px 3.937 -1 3 3 5 + 1121 449 1 Mg 1 3 0 0 1 F s 6.620 0 4 3 1 + 1122 450 2 O 1 2 0 0 1 F s 3.305 0 4 3 2 + 1123 450 2 O 2 2 1 -1 1 F py 3.937 0 4 3 3 + 1124 450 2 O 3 2 1 0 1 F pz 3.937 0 4 3 4 + 1125 450 2 O 4 2 1 1 1 F px 3.937 0 4 3 5 + 1126 451 1 Mg 1 3 0 0 1 F s 6.620 1 4 3 1 + 1127 452 2 O 1 2 0 0 1 F s 3.305 1 4 3 2 + 1128 452 2 O 2 2 1 -1 1 F py 3.937 1 4 3 3 + 1129 452 2 O 3 2 1 0 1 F pz 3.937 1 4 3 4 + 1130 452 2 O 4 2 1 1 1 F px 3.937 1 4 3 5 + 1131 453 1 Mg 1 3 0 0 1 F s 6.620 2 4 3 1 + 1132 454 2 O 1 2 0 0 1 F s 3.305 2 4 3 2 + 1133 454 2 O 2 2 1 -1 1 F py 3.937 2 4 3 3 + 1134 454 2 O 3 2 1 0 1 F pz 3.937 2 4 3 4 + 1135 454 2 O 4 2 1 1 1 F px 3.937 2 4 3 5 + 1136 455 1 Mg 1 3 0 0 1 F s 6.620 3 4 3 1 + 1137 456 2 O 1 2 0 0 1 F s 3.305 3 4 3 2 + 1138 456 2 O 2 2 1 -1 1 F py 3.937 3 4 3 3 + 1139 456 2 O 3 2 1 0 1 F pz 3.937 3 4 3 4 + 1140 456 2 O 4 2 1 1 1 F px 3.937 3 4 3 5 + 1141 457 1 Mg 1 3 0 0 1 F s 6.620 4 4 3 1 + 1142 458 2 O 1 2 0 0 1 F s 3.305 4 4 3 2 + 1143 458 2 O 2 2 1 -1 1 F py 3.937 4 4 3 3 + 1144 458 2 O 3 2 1 0 1 F pz 3.937 4 4 3 4 + 1145 458 2 O 4 2 1 1 1 F px 3.937 4 4 3 5 + 1146 459 1 Mg 1 3 0 0 1 F s 6.620 -3 4 3 1 + 1147 460 2 O 1 2 0 0 1 F s 3.305 -3 4 3 2 + 1148 460 2 O 2 2 1 -1 1 F py 3.937 -3 4 3 3 + 1149 460 2 O 3 2 1 0 1 F pz 3.937 -3 4 3 4 + 1150 460 2 O 4 2 1 1 1 F px 3.937 -3 4 3 5 + 1151 461 1 Mg 1 3 0 0 1 F s 6.620 -2 4 3 1 + 1152 462 2 O 1 2 0 0 1 F s 3.305 -2 4 3 2 + 1153 462 2 O 2 2 1 -1 1 F py 3.937 -2 4 3 3 + 1154 462 2 O 3 2 1 0 1 F pz 3.937 -2 4 3 4 + 1155 462 2 O 4 2 1 1 1 F px 3.937 -2 4 3 5 + 1156 463 1 Mg 1 3 0 0 1 F s 6.620 -1 4 3 1 + 1157 464 2 O 1 2 0 0 1 F s 3.305 -1 4 3 2 + 1158 464 2 O 2 2 1 -1 1 F py 3.937 -1 4 3 3 + 1159 464 2 O 3 2 1 0 1 F pz 3.937 -1 4 3 4 + 1160 464 2 O 4 2 1 1 1 F px 3.937 -1 4 3 5 + 1161 465 1 Mg 1 3 0 0 1 F s 6.620 0 -3 3 1 + 1162 466 2 O 1 2 0 0 1 F s 3.305 0 -3 3 2 + 1163 466 2 O 2 2 1 -1 1 F py 3.937 0 -3 3 3 + 1164 466 2 O 3 2 1 0 1 F pz 3.937 0 -3 3 4 + 1165 466 2 O 4 2 1 1 1 F px 3.937 0 -3 3 5 + 1166 467 1 Mg 1 3 0 0 1 F s 6.620 1 -3 3 1 + 1167 468 2 O 1 2 0 0 1 F s 3.305 1 -3 3 2 + 1168 468 2 O 2 2 1 -1 1 F py 3.937 1 -3 3 3 + 1169 468 2 O 3 2 1 0 1 F pz 3.937 1 -3 3 4 + 1170 468 2 O 4 2 1 1 1 F px 3.937 1 -3 3 5 + 1171 469 1 Mg 1 3 0 0 1 F s 6.620 2 -3 3 1 + 1172 470 2 O 1 2 0 0 1 F s 3.305 2 -3 3 2 + 1173 470 2 O 2 2 1 -1 1 F py 3.937 2 -3 3 3 + 1174 470 2 O 3 2 1 0 1 F pz 3.937 2 -3 3 4 + 1175 470 2 O 4 2 1 1 1 F px 3.937 2 -3 3 5 + 1176 471 1 Mg 1 3 0 0 1 F s 6.620 3 -3 3 1 + 1177 472 2 O 1 2 0 0 1 F s 3.305 3 -3 3 2 + 1178 472 2 O 2 2 1 -1 1 F py 3.937 3 -3 3 3 + 1179 472 2 O 3 2 1 0 1 F pz 3.937 3 -3 3 4 + 1180 472 2 O 4 2 1 1 1 F px 3.937 3 -3 3 5 + 1181 473 1 Mg 1 3 0 0 1 F s 6.620 4 -3 3 1 + 1182 474 2 O 1 2 0 0 1 F s 3.305 4 -3 3 2 + 1183 474 2 O 2 2 1 -1 1 F py 3.937 4 -3 3 3 + 1184 474 2 O 3 2 1 0 1 F pz 3.937 4 -3 3 4 + 1185 474 2 O 4 2 1 1 1 F px 3.937 4 -3 3 5 + 1186 475 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 3 1 + 1187 476 2 O 1 2 0 0 1 F s 3.305 -3 -3 3 2 + 1188 476 2 O 2 2 1 -1 1 F py 3.937 -3 -3 3 3 + 1189 476 2 O 3 2 1 0 1 F pz 3.937 -3 -3 3 4 + 1190 476 2 O 4 2 1 1 1 F px 3.937 -3 -3 3 5 + 1191 477 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 3 1 + 1192 478 2 O 1 2 0 0 1 F s 3.305 -2 -3 3 2 + 1193 478 2 O 2 2 1 -1 1 F py 3.937 -2 -3 3 3 + 1194 478 2 O 3 2 1 0 1 F pz 3.937 -2 -3 3 4 + 1195 478 2 O 4 2 1 1 1 F px 3.937 -2 -3 3 5 + 1196 479 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 3 1 + 1197 480 2 O 1 2 0 0 1 F s 3.305 -1 -3 3 2 + 1198 480 2 O 2 2 1 -1 1 F py 3.937 -1 -3 3 3 + 1199 480 2 O 3 2 1 0 1 F pz 3.937 -1 -3 3 4 + 1200 480 2 O 4 2 1 1 1 F px 3.937 -1 -3 3 5 + 1201 481 1 Mg 1 3 0 0 1 F s 6.620 0 -2 3 1 + 1202 482 2 O 1 2 0 0 1 F s 3.305 0 -2 3 2 + 1203 482 2 O 2 2 1 -1 1 F py 3.937 0 -2 3 3 + 1204 482 2 O 3 2 1 0 1 F pz 3.937 0 -2 3 4 + 1205 482 2 O 4 2 1 1 1 F px 3.937 0 -2 3 5 + 1206 483 1 Mg 1 3 0 0 1 F s 6.620 1 -2 3 1 + 1207 484 2 O 1 2 0 0 1 F s 3.305 1 -2 3 2 + 1208 484 2 O 2 2 1 -1 1 F py 3.937 1 -2 3 3 + 1209 484 2 O 3 2 1 0 1 F pz 3.937 1 -2 3 4 + 1210 484 2 O 4 2 1 1 1 F px 3.937 1 -2 3 5 + 1211 485 1 Mg 1 3 0 0 1 F s 6.620 2 -2 3 1 + 1212 486 2 O 1 2 0 0 1 F s 3.305 2 -2 3 2 + 1213 486 2 O 2 2 1 -1 1 F py 3.937 2 -2 3 3 + 1214 486 2 O 3 2 1 0 1 F pz 3.937 2 -2 3 4 + 1215 486 2 O 4 2 1 1 1 F px 3.937 2 -2 3 5 + 1216 487 1 Mg 1 3 0 0 1 F s 6.620 3 -2 3 1 + 1217 488 2 O 1 2 0 0 1 F s 3.305 3 -2 3 2 + 1218 488 2 O 2 2 1 -1 1 F py 3.937 3 -2 3 3 + 1219 488 2 O 3 2 1 0 1 F pz 3.937 3 -2 3 4 + 1220 488 2 O 4 2 1 1 1 F px 3.937 3 -2 3 5 + 1221 489 1 Mg 1 3 0 0 1 F s 6.620 4 -2 3 1 + 1222 490 2 O 1 2 0 0 1 F s 3.305 4 -2 3 2 + 1223 490 2 O 2 2 1 -1 1 F py 3.937 4 -2 3 3 + 1224 490 2 O 3 2 1 0 1 F pz 3.937 4 -2 3 4 + 1225 490 2 O 4 2 1 1 1 F px 3.937 4 -2 3 5 + 1226 491 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 3 1 + 1227 492 2 O 1 2 0 0 1 F s 3.305 -3 -2 3 2 + 1228 492 2 O 2 2 1 -1 1 F py 3.937 -3 -2 3 3 + 1229 492 2 O 3 2 1 0 1 F pz 3.937 -3 -2 3 4 + 1230 492 2 O 4 2 1 1 1 F px 3.937 -3 -2 3 5 + 1231 493 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 3 1 + 1232 494 2 O 1 2 0 0 1 F s 3.305 -2 -2 3 2 + 1233 494 2 O 2 2 1 -1 1 F py 3.937 -2 -2 3 3 + 1234 494 2 O 3 2 1 0 1 F pz 3.937 -2 -2 3 4 + 1235 494 2 O 4 2 1 1 1 F px 3.937 -2 -2 3 5 + 1236 495 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 3 1 + 1237 496 2 O 1 2 0 0 1 F s 3.305 -1 -2 3 2 + 1238 496 2 O 2 2 1 -1 1 F py 3.937 -1 -2 3 3 + 1239 496 2 O 3 2 1 0 1 F pz 3.937 -1 -2 3 4 + 1240 496 2 O 4 2 1 1 1 F px 3.937 -1 -2 3 5 + 1241 497 1 Mg 1 3 0 0 1 F s 6.620 0 -1 3 1 + 1242 498 2 O 1 2 0 0 1 F s 3.305 0 -1 3 2 + 1243 498 2 O 2 2 1 -1 1 F py 3.937 0 -1 3 3 + 1244 498 2 O 3 2 1 0 1 F pz 3.937 0 -1 3 4 + 1245 498 2 O 4 2 1 1 1 F px 3.937 0 -1 3 5 + 1246 499 1 Mg 1 3 0 0 1 F s 6.620 1 -1 3 1 + 1247 500 2 O 1 2 0 0 1 F s 3.305 1 -1 3 2 + 1248 500 2 O 2 2 1 -1 1 F py 3.937 1 -1 3 3 + 1249 500 2 O 3 2 1 0 1 F pz 3.937 1 -1 3 4 + 1250 500 2 O 4 2 1 1 1 F px 3.937 1 -1 3 5 + 1251 501 1 Mg 1 3 0 0 1 F s 6.620 2 -1 3 1 + 1252 502 2 O 1 2 0 0 1 F s 3.305 2 -1 3 2 + 1253 502 2 O 2 2 1 -1 1 F py 3.937 2 -1 3 3 + 1254 502 2 O 3 2 1 0 1 F pz 3.937 2 -1 3 4 + 1255 502 2 O 4 2 1 1 1 F px 3.937 2 -1 3 5 + 1256 503 1 Mg 1 3 0 0 1 F s 6.620 3 -1 3 1 + 1257 504 2 O 1 2 0 0 1 F s 3.305 3 -1 3 2 + 1258 504 2 O 2 2 1 -1 1 F py 3.937 3 -1 3 3 + 1259 504 2 O 3 2 1 0 1 F pz 3.937 3 -1 3 4 + 1260 504 2 O 4 2 1 1 1 F px 3.937 3 -1 3 5 + 1261 505 1 Mg 1 3 0 0 1 F s 6.620 4 -1 3 1 + 1262 506 2 O 1 2 0 0 1 F s 3.305 4 -1 3 2 + 1263 506 2 O 2 2 1 -1 1 F py 3.937 4 -1 3 3 + 1264 506 2 O 3 2 1 0 1 F pz 3.937 4 -1 3 4 + 1265 506 2 O 4 2 1 1 1 F px 3.937 4 -1 3 5 + 1266 507 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 3 1 + 1267 508 2 O 1 2 0 0 1 F s 3.305 -3 -1 3 2 + 1268 508 2 O 2 2 1 -1 1 F py 3.937 -3 -1 3 3 + 1269 508 2 O 3 2 1 0 1 F pz 3.937 -3 -1 3 4 + 1270 508 2 O 4 2 1 1 1 F px 3.937 -3 -1 3 5 + 1271 509 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 3 1 + 1272 510 2 O 1 2 0 0 1 F s 3.305 -2 -1 3 2 + 1273 510 2 O 2 2 1 -1 1 F py 3.937 -2 -1 3 3 + 1274 510 2 O 3 2 1 0 1 F pz 3.937 -2 -1 3 4 + 1275 510 2 O 4 2 1 1 1 F px 3.937 -2 -1 3 5 + 1276 511 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 3 1 + 1277 512 2 O 1 2 0 0 1 F s 3.305 -1 -1 3 2 + 1278 512 2 O 2 2 1 -1 1 F py 3.937 -1 -1 3 3 + 1279 512 2 O 3 2 1 0 1 F pz 3.937 -1 -1 3 4 + 1280 512 2 O 4 2 1 1 1 F px 3.937 -1 -1 3 5 + 1281 513 1 Mg 1 3 0 0 1 F s 6.620 0 0 4 1 + 1282 514 2 O 1 2 0 0 1 F s 3.305 0 0 4 2 + 1283 514 2 O 2 2 1 -1 1 F py 3.937 0 0 4 3 + 1284 514 2 O 3 2 1 0 1 F pz 3.937 0 0 4 4 + 1285 514 2 O 4 2 1 1 1 F px 3.937 0 0 4 5 + 1286 515 1 Mg 1 3 0 0 1 F s 6.620 1 0 4 1 + 1287 516 2 O 1 2 0 0 1 F s 3.305 1 0 4 2 + 1288 516 2 O 2 2 1 -1 1 F py 3.937 1 0 4 3 + 1289 516 2 O 3 2 1 0 1 F pz 3.937 1 0 4 4 + 1290 516 2 O 4 2 1 1 1 F px 3.937 1 0 4 5 + 1291 517 1 Mg 1 3 0 0 1 F s 6.620 2 0 4 1 + 1292 518 2 O 1 2 0 0 1 F s 3.305 2 0 4 2 + 1293 518 2 O 2 2 1 -1 1 F py 3.937 2 0 4 3 + 1294 518 2 O 3 2 1 0 1 F pz 3.937 2 0 4 4 + 1295 518 2 O 4 2 1 1 1 F px 3.937 2 0 4 5 + 1296 519 1 Mg 1 3 0 0 1 F s 6.620 3 0 4 1 + 1297 520 2 O 1 2 0 0 1 F s 3.305 3 0 4 2 + 1298 520 2 O 2 2 1 -1 1 F py 3.937 3 0 4 3 + 1299 520 2 O 3 2 1 0 1 F pz 3.937 3 0 4 4 + 1300 520 2 O 4 2 1 1 1 F px 3.937 3 0 4 5 + 1301 521 1 Mg 1 3 0 0 1 F s 6.620 4 0 4 1 + 1302 522 2 O 1 2 0 0 1 F s 3.305 4 0 4 2 + 1303 522 2 O 2 2 1 -1 1 F py 3.937 4 0 4 3 + 1304 522 2 O 3 2 1 0 1 F pz 3.937 4 0 4 4 + 1305 522 2 O 4 2 1 1 1 F px 3.937 4 0 4 5 + 1306 523 1 Mg 1 3 0 0 1 F s 6.620 -3 0 4 1 + 1307 524 2 O 1 2 0 0 1 F s 3.305 -3 0 4 2 + 1308 524 2 O 2 2 1 -1 1 F py 3.937 -3 0 4 3 + 1309 524 2 O 3 2 1 0 1 F pz 3.937 -3 0 4 4 + 1310 524 2 O 4 2 1 1 1 F px 3.937 -3 0 4 5 + 1311 525 1 Mg 1 3 0 0 1 F s 6.620 -2 0 4 1 + 1312 526 2 O 1 2 0 0 1 F s 3.305 -2 0 4 2 + 1313 526 2 O 2 2 1 -1 1 F py 3.937 -2 0 4 3 + 1314 526 2 O 3 2 1 0 1 F pz 3.937 -2 0 4 4 + 1315 526 2 O 4 2 1 1 1 F px 3.937 -2 0 4 5 + 1316 527 1 Mg 1 3 0 0 1 F s 6.620 -1 0 4 1 + 1317 528 2 O 1 2 0 0 1 F s 3.305 -1 0 4 2 + 1318 528 2 O 2 2 1 -1 1 F py 3.937 -1 0 4 3 + 1319 528 2 O 3 2 1 0 1 F pz 3.937 -1 0 4 4 + 1320 528 2 O 4 2 1 1 1 F px 3.937 -1 0 4 5 + 1321 529 1 Mg 1 3 0 0 1 F s 6.620 0 1 4 1 + 1322 530 2 O 1 2 0 0 1 F s 3.305 0 1 4 2 + 1323 530 2 O 2 2 1 -1 1 F py 3.937 0 1 4 3 + 1324 530 2 O 3 2 1 0 1 F pz 3.937 0 1 4 4 + 1325 530 2 O 4 2 1 1 1 F px 3.937 0 1 4 5 + 1326 531 1 Mg 1 3 0 0 1 F s 6.620 1 1 4 1 + 1327 532 2 O 1 2 0 0 1 F s 3.305 1 1 4 2 + 1328 532 2 O 2 2 1 -1 1 F py 3.937 1 1 4 3 + 1329 532 2 O 3 2 1 0 1 F pz 3.937 1 1 4 4 + 1330 532 2 O 4 2 1 1 1 F px 3.937 1 1 4 5 + 1331 533 1 Mg 1 3 0 0 1 F s 6.620 2 1 4 1 + 1332 534 2 O 1 2 0 0 1 F s 3.305 2 1 4 2 + 1333 534 2 O 2 2 1 -1 1 F py 3.937 2 1 4 3 + 1334 534 2 O 3 2 1 0 1 F pz 3.937 2 1 4 4 + 1335 534 2 O 4 2 1 1 1 F px 3.937 2 1 4 5 + 1336 535 1 Mg 1 3 0 0 1 F s 6.620 3 1 4 1 + 1337 536 2 O 1 2 0 0 1 F s 3.305 3 1 4 2 + 1338 536 2 O 2 2 1 -1 1 F py 3.937 3 1 4 3 + 1339 536 2 O 3 2 1 0 1 F pz 3.937 3 1 4 4 + 1340 536 2 O 4 2 1 1 1 F px 3.937 3 1 4 5 + 1341 537 1 Mg 1 3 0 0 1 F s 6.620 4 1 4 1 + 1342 538 2 O 1 2 0 0 1 F s 3.305 4 1 4 2 + 1343 538 2 O 2 2 1 -1 1 F py 3.937 4 1 4 3 + 1344 538 2 O 3 2 1 0 1 F pz 3.937 4 1 4 4 + 1345 538 2 O 4 2 1 1 1 F px 3.937 4 1 4 5 + 1346 539 1 Mg 1 3 0 0 1 F s 6.620 -3 1 4 1 + 1347 540 2 O 1 2 0 0 1 F s 3.305 -3 1 4 2 + 1348 540 2 O 2 2 1 -1 1 F py 3.937 -3 1 4 3 + 1349 540 2 O 3 2 1 0 1 F pz 3.937 -3 1 4 4 + 1350 540 2 O 4 2 1 1 1 F px 3.937 -3 1 4 5 + 1351 541 1 Mg 1 3 0 0 1 F s 6.620 -2 1 4 1 + 1352 542 2 O 1 2 0 0 1 F s 3.305 -2 1 4 2 + 1353 542 2 O 2 2 1 -1 1 F py 3.937 -2 1 4 3 + 1354 542 2 O 3 2 1 0 1 F pz 3.937 -2 1 4 4 + 1355 542 2 O 4 2 1 1 1 F px 3.937 -2 1 4 5 + 1356 543 1 Mg 1 3 0 0 1 F s 6.620 -1 1 4 1 + 1357 544 2 O 1 2 0 0 1 F s 3.305 -1 1 4 2 + 1358 544 2 O 2 2 1 -1 1 F py 3.937 -1 1 4 3 + 1359 544 2 O 3 2 1 0 1 F pz 3.937 -1 1 4 4 + 1360 544 2 O 4 2 1 1 1 F px 3.937 -1 1 4 5 + 1361 545 1 Mg 1 3 0 0 1 F s 6.620 0 2 4 1 + 1362 546 2 O 1 2 0 0 1 F s 3.305 0 2 4 2 + 1363 546 2 O 2 2 1 -1 1 F py 3.937 0 2 4 3 + 1364 546 2 O 3 2 1 0 1 F pz 3.937 0 2 4 4 + 1365 546 2 O 4 2 1 1 1 F px 3.937 0 2 4 5 + 1366 547 1 Mg 1 3 0 0 1 F s 6.620 1 2 4 1 + 1367 548 2 O 1 2 0 0 1 F s 3.305 1 2 4 2 + 1368 548 2 O 2 2 1 -1 1 F py 3.937 1 2 4 3 + 1369 548 2 O 3 2 1 0 1 F pz 3.937 1 2 4 4 + 1370 548 2 O 4 2 1 1 1 F px 3.937 1 2 4 5 + 1371 549 1 Mg 1 3 0 0 1 F s 6.620 2 2 4 1 + 1372 550 2 O 1 2 0 0 1 F s 3.305 2 2 4 2 + 1373 550 2 O 2 2 1 -1 1 F py 3.937 2 2 4 3 + 1374 550 2 O 3 2 1 0 1 F pz 3.937 2 2 4 4 + 1375 550 2 O 4 2 1 1 1 F px 3.937 2 2 4 5 + 1376 551 1 Mg 1 3 0 0 1 F s 6.620 3 2 4 1 + 1377 552 2 O 1 2 0 0 1 F s 3.305 3 2 4 2 + 1378 552 2 O 2 2 1 -1 1 F py 3.937 3 2 4 3 + 1379 552 2 O 3 2 1 0 1 F pz 3.937 3 2 4 4 + 1380 552 2 O 4 2 1 1 1 F px 3.937 3 2 4 5 + 1381 553 1 Mg 1 3 0 0 1 F s 6.620 4 2 4 1 + 1382 554 2 O 1 2 0 0 1 F s 3.305 4 2 4 2 + 1383 554 2 O 2 2 1 -1 1 F py 3.937 4 2 4 3 + 1384 554 2 O 3 2 1 0 1 F pz 3.937 4 2 4 4 + 1385 554 2 O 4 2 1 1 1 F px 3.937 4 2 4 5 + 1386 555 1 Mg 1 3 0 0 1 F s 6.620 -3 2 4 1 + 1387 556 2 O 1 2 0 0 1 F s 3.305 -3 2 4 2 + 1388 556 2 O 2 2 1 -1 1 F py 3.937 -3 2 4 3 + 1389 556 2 O 3 2 1 0 1 F pz 3.937 -3 2 4 4 + 1390 556 2 O 4 2 1 1 1 F px 3.937 -3 2 4 5 + 1391 557 1 Mg 1 3 0 0 1 F s 6.620 -2 2 4 1 + 1392 558 2 O 1 2 0 0 1 F s 3.305 -2 2 4 2 + 1393 558 2 O 2 2 1 -1 1 F py 3.937 -2 2 4 3 + 1394 558 2 O 3 2 1 0 1 F pz 3.937 -2 2 4 4 + 1395 558 2 O 4 2 1 1 1 F px 3.937 -2 2 4 5 + 1396 559 1 Mg 1 3 0 0 1 F s 6.620 -1 2 4 1 + 1397 560 2 O 1 2 0 0 1 F s 3.305 -1 2 4 2 + 1398 560 2 O 2 2 1 -1 1 F py 3.937 -1 2 4 3 + 1399 560 2 O 3 2 1 0 1 F pz 3.937 -1 2 4 4 + 1400 560 2 O 4 2 1 1 1 F px 3.937 -1 2 4 5 + 1401 561 1 Mg 1 3 0 0 1 F s 6.620 0 3 4 1 + 1402 562 2 O 1 2 0 0 1 F s 3.305 0 3 4 2 + 1403 562 2 O 2 2 1 -1 1 F py 3.937 0 3 4 3 + 1404 562 2 O 3 2 1 0 1 F pz 3.937 0 3 4 4 + 1405 562 2 O 4 2 1 1 1 F px 3.937 0 3 4 5 + 1406 563 1 Mg 1 3 0 0 1 F s 6.620 1 3 4 1 + 1407 564 2 O 1 2 0 0 1 F s 3.305 1 3 4 2 + 1408 564 2 O 2 2 1 -1 1 F py 3.937 1 3 4 3 + 1409 564 2 O 3 2 1 0 1 F pz 3.937 1 3 4 4 + 1410 564 2 O 4 2 1 1 1 F px 3.937 1 3 4 5 + 1411 565 1 Mg 1 3 0 0 1 F s 6.620 2 3 4 1 + 1412 566 2 O 1 2 0 0 1 F s 3.305 2 3 4 2 + 1413 566 2 O 2 2 1 -1 1 F py 3.937 2 3 4 3 + 1414 566 2 O 3 2 1 0 1 F pz 3.937 2 3 4 4 + 1415 566 2 O 4 2 1 1 1 F px 3.937 2 3 4 5 + 1416 567 1 Mg 1 3 0 0 1 F s 6.620 3 3 4 1 + 1417 568 2 O 1 2 0 0 1 F s 3.305 3 3 4 2 + 1418 568 2 O 2 2 1 -1 1 F py 3.937 3 3 4 3 + 1419 568 2 O 3 2 1 0 1 F pz 3.937 3 3 4 4 + 1420 568 2 O 4 2 1 1 1 F px 3.937 3 3 4 5 + 1421 569 1 Mg 1 3 0 0 1 F s 6.620 4 3 4 1 + 1422 570 2 O 1 2 0 0 1 F s 3.305 4 3 4 2 + 1423 570 2 O 2 2 1 -1 1 F py 3.937 4 3 4 3 + 1424 570 2 O 3 2 1 0 1 F pz 3.937 4 3 4 4 + 1425 570 2 O 4 2 1 1 1 F px 3.937 4 3 4 5 + 1426 571 1 Mg 1 3 0 0 1 F s 6.620 -3 3 4 1 + 1427 572 2 O 1 2 0 0 1 F s 3.305 -3 3 4 2 + 1428 572 2 O 2 2 1 -1 1 F py 3.937 -3 3 4 3 + 1429 572 2 O 3 2 1 0 1 F pz 3.937 -3 3 4 4 + 1430 572 2 O 4 2 1 1 1 F px 3.937 -3 3 4 5 + 1431 573 1 Mg 1 3 0 0 1 F s 6.620 -2 3 4 1 + 1432 574 2 O 1 2 0 0 1 F s 3.305 -2 3 4 2 + 1433 574 2 O 2 2 1 -1 1 F py 3.937 -2 3 4 3 + 1434 574 2 O 3 2 1 0 1 F pz 3.937 -2 3 4 4 + 1435 574 2 O 4 2 1 1 1 F px 3.937 -2 3 4 5 + 1436 575 1 Mg 1 3 0 0 1 F s 6.620 -1 3 4 1 + 1437 576 2 O 1 2 0 0 1 F s 3.305 -1 3 4 2 + 1438 576 2 O 2 2 1 -1 1 F py 3.937 -1 3 4 3 + 1439 576 2 O 3 2 1 0 1 F pz 3.937 -1 3 4 4 + 1440 576 2 O 4 2 1 1 1 F px 3.937 -1 3 4 5 + 1441 577 1 Mg 1 3 0 0 1 F s 6.620 0 4 4 1 + 1442 578 2 O 1 2 0 0 1 F s 3.305 0 4 4 2 + 1443 578 2 O 2 2 1 -1 1 F py 3.937 0 4 4 3 + 1444 578 2 O 3 2 1 0 1 F pz 3.937 0 4 4 4 + 1445 578 2 O 4 2 1 1 1 F px 3.937 0 4 4 5 + 1446 579 1 Mg 1 3 0 0 1 F s 6.620 1 4 4 1 + 1447 580 2 O 1 2 0 0 1 F s 3.305 1 4 4 2 + 1448 580 2 O 2 2 1 -1 1 F py 3.937 1 4 4 3 + 1449 580 2 O 3 2 1 0 1 F pz 3.937 1 4 4 4 + 1450 580 2 O 4 2 1 1 1 F px 3.937 1 4 4 5 + 1451 581 1 Mg 1 3 0 0 1 F s 6.620 2 4 4 1 + 1452 582 2 O 1 2 0 0 1 F s 3.305 2 4 4 2 + 1453 582 2 O 2 2 1 -1 1 F py 3.937 2 4 4 3 + 1454 582 2 O 3 2 1 0 1 F pz 3.937 2 4 4 4 + 1455 582 2 O 4 2 1 1 1 F px 3.937 2 4 4 5 + 1456 583 1 Mg 1 3 0 0 1 F s 6.620 3 4 4 1 + 1457 584 2 O 1 2 0 0 1 F s 3.305 3 4 4 2 + 1458 584 2 O 2 2 1 -1 1 F py 3.937 3 4 4 3 + 1459 584 2 O 3 2 1 0 1 F pz 3.937 3 4 4 4 + 1460 584 2 O 4 2 1 1 1 F px 3.937 3 4 4 5 + 1461 585 1 Mg 1 3 0 0 1 F s 6.620 4 4 4 1 + 1462 586 2 O 1 2 0 0 1 F s 3.305 4 4 4 2 + 1463 586 2 O 2 2 1 -1 1 F py 3.937 4 4 4 3 + 1464 586 2 O 3 2 1 0 1 F pz 3.937 4 4 4 4 + 1465 586 2 O 4 2 1 1 1 F px 3.937 4 4 4 5 + 1466 587 1 Mg 1 3 0 0 1 F s 6.620 -3 4 4 1 + 1467 588 2 O 1 2 0 0 1 F s 3.305 -3 4 4 2 + 1468 588 2 O 2 2 1 -1 1 F py 3.937 -3 4 4 3 + 1469 588 2 O 3 2 1 0 1 F pz 3.937 -3 4 4 4 + 1470 588 2 O 4 2 1 1 1 F px 3.937 -3 4 4 5 + 1471 589 1 Mg 1 3 0 0 1 F s 6.620 -2 4 4 1 + 1472 590 2 O 1 2 0 0 1 F s 3.305 -2 4 4 2 + 1473 590 2 O 2 2 1 -1 1 F py 3.937 -2 4 4 3 + 1474 590 2 O 3 2 1 0 1 F pz 3.937 -2 4 4 4 + 1475 590 2 O 4 2 1 1 1 F px 3.937 -2 4 4 5 + 1476 591 1 Mg 1 3 0 0 1 F s 6.620 -1 4 4 1 + 1477 592 2 O 1 2 0 0 1 F s 3.305 -1 4 4 2 + 1478 592 2 O 2 2 1 -1 1 F py 3.937 -1 4 4 3 + 1479 592 2 O 3 2 1 0 1 F pz 3.937 -1 4 4 4 + 1480 592 2 O 4 2 1 1 1 F px 3.937 -1 4 4 5 + 1481 593 1 Mg 1 3 0 0 1 F s 6.620 0 -3 4 1 + 1482 594 2 O 1 2 0 0 1 F s 3.305 0 -3 4 2 + 1483 594 2 O 2 2 1 -1 1 F py 3.937 0 -3 4 3 + 1484 594 2 O 3 2 1 0 1 F pz 3.937 0 -3 4 4 + 1485 594 2 O 4 2 1 1 1 F px 3.937 0 -3 4 5 + 1486 595 1 Mg 1 3 0 0 1 F s 6.620 1 -3 4 1 + 1487 596 2 O 1 2 0 0 1 F s 3.305 1 -3 4 2 + 1488 596 2 O 2 2 1 -1 1 F py 3.937 1 -3 4 3 + 1489 596 2 O 3 2 1 0 1 F pz 3.937 1 -3 4 4 + 1490 596 2 O 4 2 1 1 1 F px 3.937 1 -3 4 5 + 1491 597 1 Mg 1 3 0 0 1 F s 6.620 2 -3 4 1 + 1492 598 2 O 1 2 0 0 1 F s 3.305 2 -3 4 2 + 1493 598 2 O 2 2 1 -1 1 F py 3.937 2 -3 4 3 + 1494 598 2 O 3 2 1 0 1 F pz 3.937 2 -3 4 4 + 1495 598 2 O 4 2 1 1 1 F px 3.937 2 -3 4 5 + 1496 599 1 Mg 1 3 0 0 1 F s 6.620 3 -3 4 1 + 1497 600 2 O 1 2 0 0 1 F s 3.305 3 -3 4 2 + 1498 600 2 O 2 2 1 -1 1 F py 3.937 3 -3 4 3 + 1499 600 2 O 3 2 1 0 1 F pz 3.937 3 -3 4 4 + 1500 600 2 O 4 2 1 1 1 F px 3.937 3 -3 4 5 + 1501 601 1 Mg 1 3 0 0 1 F s 6.620 4 -3 4 1 + 1502 602 2 O 1 2 0 0 1 F s 3.305 4 -3 4 2 + 1503 602 2 O 2 2 1 -1 1 F py 3.937 4 -3 4 3 + 1504 602 2 O 3 2 1 0 1 F pz 3.937 4 -3 4 4 + 1505 602 2 O 4 2 1 1 1 F px 3.937 4 -3 4 5 + 1506 603 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 4 1 + 1507 604 2 O 1 2 0 0 1 F s 3.305 -3 -3 4 2 + 1508 604 2 O 2 2 1 -1 1 F py 3.937 -3 -3 4 3 + 1509 604 2 O 3 2 1 0 1 F pz 3.937 -3 -3 4 4 + 1510 604 2 O 4 2 1 1 1 F px 3.937 -3 -3 4 5 + 1511 605 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 4 1 + 1512 606 2 O 1 2 0 0 1 F s 3.305 -2 -3 4 2 + 1513 606 2 O 2 2 1 -1 1 F py 3.937 -2 -3 4 3 + 1514 606 2 O 3 2 1 0 1 F pz 3.937 -2 -3 4 4 + 1515 606 2 O 4 2 1 1 1 F px 3.937 -2 -3 4 5 + 1516 607 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 4 1 + 1517 608 2 O 1 2 0 0 1 F s 3.305 -1 -3 4 2 + 1518 608 2 O 2 2 1 -1 1 F py 3.937 -1 -3 4 3 + 1519 608 2 O 3 2 1 0 1 F pz 3.937 -1 -3 4 4 + 1520 608 2 O 4 2 1 1 1 F px 3.937 -1 -3 4 5 + 1521 609 1 Mg 1 3 0 0 1 F s 6.620 0 -2 4 1 + 1522 610 2 O 1 2 0 0 1 F s 3.305 0 -2 4 2 + 1523 610 2 O 2 2 1 -1 1 F py 3.937 0 -2 4 3 + 1524 610 2 O 3 2 1 0 1 F pz 3.937 0 -2 4 4 + 1525 610 2 O 4 2 1 1 1 F px 3.937 0 -2 4 5 + 1526 611 1 Mg 1 3 0 0 1 F s 6.620 1 -2 4 1 + 1527 612 2 O 1 2 0 0 1 F s 3.305 1 -2 4 2 + 1528 612 2 O 2 2 1 -1 1 F py 3.937 1 -2 4 3 + 1529 612 2 O 3 2 1 0 1 F pz 3.937 1 -2 4 4 + 1530 612 2 O 4 2 1 1 1 F px 3.937 1 -2 4 5 + 1531 613 1 Mg 1 3 0 0 1 F s 6.620 2 -2 4 1 + 1532 614 2 O 1 2 0 0 1 F s 3.305 2 -2 4 2 + 1533 614 2 O 2 2 1 -1 1 F py 3.937 2 -2 4 3 + 1534 614 2 O 3 2 1 0 1 F pz 3.937 2 -2 4 4 + 1535 614 2 O 4 2 1 1 1 F px 3.937 2 -2 4 5 + 1536 615 1 Mg 1 3 0 0 1 F s 6.620 3 -2 4 1 + 1537 616 2 O 1 2 0 0 1 F s 3.305 3 -2 4 2 + 1538 616 2 O 2 2 1 -1 1 F py 3.937 3 -2 4 3 + 1539 616 2 O 3 2 1 0 1 F pz 3.937 3 -2 4 4 + 1540 616 2 O 4 2 1 1 1 F px 3.937 3 -2 4 5 + 1541 617 1 Mg 1 3 0 0 1 F s 6.620 4 -2 4 1 + 1542 618 2 O 1 2 0 0 1 F s 3.305 4 -2 4 2 + 1543 618 2 O 2 2 1 -1 1 F py 3.937 4 -2 4 3 + 1544 618 2 O 3 2 1 0 1 F pz 3.937 4 -2 4 4 + 1545 618 2 O 4 2 1 1 1 F px 3.937 4 -2 4 5 + 1546 619 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 4 1 + 1547 620 2 O 1 2 0 0 1 F s 3.305 -3 -2 4 2 + 1548 620 2 O 2 2 1 -1 1 F py 3.937 -3 -2 4 3 + 1549 620 2 O 3 2 1 0 1 F pz 3.937 -3 -2 4 4 + 1550 620 2 O 4 2 1 1 1 F px 3.937 -3 -2 4 5 + 1551 621 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 4 1 + 1552 622 2 O 1 2 0 0 1 F s 3.305 -2 -2 4 2 + 1553 622 2 O 2 2 1 -1 1 F py 3.937 -2 -2 4 3 + 1554 622 2 O 3 2 1 0 1 F pz 3.937 -2 -2 4 4 + 1555 622 2 O 4 2 1 1 1 F px 3.937 -2 -2 4 5 + 1556 623 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 4 1 + 1557 624 2 O 1 2 0 0 1 F s 3.305 -1 -2 4 2 + 1558 624 2 O 2 2 1 -1 1 F py 3.937 -1 -2 4 3 + 1559 624 2 O 3 2 1 0 1 F pz 3.937 -1 -2 4 4 + 1560 624 2 O 4 2 1 1 1 F px 3.937 -1 -2 4 5 + 1561 625 1 Mg 1 3 0 0 1 F s 6.620 0 -1 4 1 + 1562 626 2 O 1 2 0 0 1 F s 3.305 0 -1 4 2 + 1563 626 2 O 2 2 1 -1 1 F py 3.937 0 -1 4 3 + 1564 626 2 O 3 2 1 0 1 F pz 3.937 0 -1 4 4 + 1565 626 2 O 4 2 1 1 1 F px 3.937 0 -1 4 5 + 1566 627 1 Mg 1 3 0 0 1 F s 6.620 1 -1 4 1 + 1567 628 2 O 1 2 0 0 1 F s 3.305 1 -1 4 2 + 1568 628 2 O 2 2 1 -1 1 F py 3.937 1 -1 4 3 + 1569 628 2 O 3 2 1 0 1 F pz 3.937 1 -1 4 4 + 1570 628 2 O 4 2 1 1 1 F px 3.937 1 -1 4 5 + 1571 629 1 Mg 1 3 0 0 1 F s 6.620 2 -1 4 1 + 1572 630 2 O 1 2 0 0 1 F s 3.305 2 -1 4 2 + 1573 630 2 O 2 2 1 -1 1 F py 3.937 2 -1 4 3 + 1574 630 2 O 3 2 1 0 1 F pz 3.937 2 -1 4 4 + 1575 630 2 O 4 2 1 1 1 F px 3.937 2 -1 4 5 + 1576 631 1 Mg 1 3 0 0 1 F s 6.620 3 -1 4 1 + 1577 632 2 O 1 2 0 0 1 F s 3.305 3 -1 4 2 + 1578 632 2 O 2 2 1 -1 1 F py 3.937 3 -1 4 3 + 1579 632 2 O 3 2 1 0 1 F pz 3.937 3 -1 4 4 + 1580 632 2 O 4 2 1 1 1 F px 3.937 3 -1 4 5 + 1581 633 1 Mg 1 3 0 0 1 F s 6.620 4 -1 4 1 + 1582 634 2 O 1 2 0 0 1 F s 3.305 4 -1 4 2 + 1583 634 2 O 2 2 1 -1 1 F py 3.937 4 -1 4 3 + 1584 634 2 O 3 2 1 0 1 F pz 3.937 4 -1 4 4 + 1585 634 2 O 4 2 1 1 1 F px 3.937 4 -1 4 5 + 1586 635 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 4 1 + 1587 636 2 O 1 2 0 0 1 F s 3.305 -3 -1 4 2 + 1588 636 2 O 2 2 1 -1 1 F py 3.937 -3 -1 4 3 + 1589 636 2 O 3 2 1 0 1 F pz 3.937 -3 -1 4 4 + 1590 636 2 O 4 2 1 1 1 F px 3.937 -3 -1 4 5 + 1591 637 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 4 1 + 1592 638 2 O 1 2 0 0 1 F s 3.305 -2 -1 4 2 + 1593 638 2 O 2 2 1 -1 1 F py 3.937 -2 -1 4 3 + 1594 638 2 O 3 2 1 0 1 F pz 3.937 -2 -1 4 4 + 1595 638 2 O 4 2 1 1 1 F px 3.937 -2 -1 4 5 + 1596 639 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 4 1 + 1597 640 2 O 1 2 0 0 1 F s 3.305 -1 -1 4 2 + 1598 640 2 O 2 2 1 -1 1 F py 3.937 -1 -1 4 3 + 1599 640 2 O 3 2 1 0 1 F pz 3.937 -1 -1 4 4 + 1600 640 2 O 4 2 1 1 1 F px 3.937 -1 -1 4 5 + 1601 641 1 Mg 1 3 0 0 1 F s 6.620 0 0 -3 1 + 1602 642 2 O 1 2 0 0 1 F s 3.305 0 0 -3 2 + 1603 642 2 O 2 2 1 -1 1 F py 3.937 0 0 -3 3 + 1604 642 2 O 3 2 1 0 1 F pz 3.937 0 0 -3 4 + 1605 642 2 O 4 2 1 1 1 F px 3.937 0 0 -3 5 + 1606 643 1 Mg 1 3 0 0 1 F s 6.620 1 0 -3 1 + 1607 644 2 O 1 2 0 0 1 F s 3.305 1 0 -3 2 + 1608 644 2 O 2 2 1 -1 1 F py 3.937 1 0 -3 3 + 1609 644 2 O 3 2 1 0 1 F pz 3.937 1 0 -3 4 + 1610 644 2 O 4 2 1 1 1 F px 3.937 1 0 -3 5 + 1611 645 1 Mg 1 3 0 0 1 F s 6.620 2 0 -3 1 + 1612 646 2 O 1 2 0 0 1 F s 3.305 2 0 -3 2 + 1613 646 2 O 2 2 1 -1 1 F py 3.937 2 0 -3 3 + 1614 646 2 O 3 2 1 0 1 F pz 3.937 2 0 -3 4 + 1615 646 2 O 4 2 1 1 1 F px 3.937 2 0 -3 5 + 1616 647 1 Mg 1 3 0 0 1 F s 6.620 3 0 -3 1 + 1617 648 2 O 1 2 0 0 1 F s 3.305 3 0 -3 2 + 1618 648 2 O 2 2 1 -1 1 F py 3.937 3 0 -3 3 + 1619 648 2 O 3 2 1 0 1 F pz 3.937 3 0 -3 4 + 1620 648 2 O 4 2 1 1 1 F px 3.937 3 0 -3 5 + 1621 649 1 Mg 1 3 0 0 1 F s 6.620 4 0 -3 1 + 1622 650 2 O 1 2 0 0 1 F s 3.305 4 0 -3 2 + 1623 650 2 O 2 2 1 -1 1 F py 3.937 4 0 -3 3 + 1624 650 2 O 3 2 1 0 1 F pz 3.937 4 0 -3 4 + 1625 650 2 O 4 2 1 1 1 F px 3.937 4 0 -3 5 + 1626 651 1 Mg 1 3 0 0 1 F s 6.620 -3 0 -3 1 + 1627 652 2 O 1 2 0 0 1 F s 3.305 -3 0 -3 2 + 1628 652 2 O 2 2 1 -1 1 F py 3.937 -3 0 -3 3 + 1629 652 2 O 3 2 1 0 1 F pz 3.937 -3 0 -3 4 + 1630 652 2 O 4 2 1 1 1 F px 3.937 -3 0 -3 5 + 1631 653 1 Mg 1 3 0 0 1 F s 6.620 -2 0 -3 1 + 1632 654 2 O 1 2 0 0 1 F s 3.305 -2 0 -3 2 + 1633 654 2 O 2 2 1 -1 1 F py 3.937 -2 0 -3 3 + 1634 654 2 O 3 2 1 0 1 F pz 3.937 -2 0 -3 4 + 1635 654 2 O 4 2 1 1 1 F px 3.937 -2 0 -3 5 + 1636 655 1 Mg 1 3 0 0 1 F s 6.620 -1 0 -3 1 + 1637 656 2 O 1 2 0 0 1 F s 3.305 -1 0 -3 2 + 1638 656 2 O 2 2 1 -1 1 F py 3.937 -1 0 -3 3 + 1639 656 2 O 3 2 1 0 1 F pz 3.937 -1 0 -3 4 + 1640 656 2 O 4 2 1 1 1 F px 3.937 -1 0 -3 5 + 1641 657 1 Mg 1 3 0 0 1 F s 6.620 0 1 -3 1 + 1642 658 2 O 1 2 0 0 1 F s 3.305 0 1 -3 2 + 1643 658 2 O 2 2 1 -1 1 F py 3.937 0 1 -3 3 + 1644 658 2 O 3 2 1 0 1 F pz 3.937 0 1 -3 4 + 1645 658 2 O 4 2 1 1 1 F px 3.937 0 1 -3 5 + 1646 659 1 Mg 1 3 0 0 1 F s 6.620 1 1 -3 1 + 1647 660 2 O 1 2 0 0 1 F s 3.305 1 1 -3 2 + 1648 660 2 O 2 2 1 -1 1 F py 3.937 1 1 -3 3 + 1649 660 2 O 3 2 1 0 1 F pz 3.937 1 1 -3 4 + 1650 660 2 O 4 2 1 1 1 F px 3.937 1 1 -3 5 + 1651 661 1 Mg 1 3 0 0 1 F s 6.620 2 1 -3 1 + 1652 662 2 O 1 2 0 0 1 F s 3.305 2 1 -3 2 + 1653 662 2 O 2 2 1 -1 1 F py 3.937 2 1 -3 3 + 1654 662 2 O 3 2 1 0 1 F pz 3.937 2 1 -3 4 + 1655 662 2 O 4 2 1 1 1 F px 3.937 2 1 -3 5 + 1656 663 1 Mg 1 3 0 0 1 F s 6.620 3 1 -3 1 + 1657 664 2 O 1 2 0 0 1 F s 3.305 3 1 -3 2 + 1658 664 2 O 2 2 1 -1 1 F py 3.937 3 1 -3 3 + 1659 664 2 O 3 2 1 0 1 F pz 3.937 3 1 -3 4 + 1660 664 2 O 4 2 1 1 1 F px 3.937 3 1 -3 5 + 1661 665 1 Mg 1 3 0 0 1 F s 6.620 4 1 -3 1 + 1662 666 2 O 1 2 0 0 1 F s 3.305 4 1 -3 2 + 1663 666 2 O 2 2 1 -1 1 F py 3.937 4 1 -3 3 + 1664 666 2 O 3 2 1 0 1 F pz 3.937 4 1 -3 4 + 1665 666 2 O 4 2 1 1 1 F px 3.937 4 1 -3 5 + 1666 667 1 Mg 1 3 0 0 1 F s 6.620 -3 1 -3 1 + 1667 668 2 O 1 2 0 0 1 F s 3.305 -3 1 -3 2 + 1668 668 2 O 2 2 1 -1 1 F py 3.937 -3 1 -3 3 + 1669 668 2 O 3 2 1 0 1 F pz 3.937 -3 1 -3 4 + 1670 668 2 O 4 2 1 1 1 F px 3.937 -3 1 -3 5 + 1671 669 1 Mg 1 3 0 0 1 F s 6.620 -2 1 -3 1 + 1672 670 2 O 1 2 0 0 1 F s 3.305 -2 1 -3 2 + 1673 670 2 O 2 2 1 -1 1 F py 3.937 -2 1 -3 3 + 1674 670 2 O 3 2 1 0 1 F pz 3.937 -2 1 -3 4 + 1675 670 2 O 4 2 1 1 1 F px 3.937 -2 1 -3 5 + 1676 671 1 Mg 1 3 0 0 1 F s 6.620 -1 1 -3 1 + 1677 672 2 O 1 2 0 0 1 F s 3.305 -1 1 -3 2 + 1678 672 2 O 2 2 1 -1 1 F py 3.937 -1 1 -3 3 + 1679 672 2 O 3 2 1 0 1 F pz 3.937 -1 1 -3 4 + 1680 672 2 O 4 2 1 1 1 F px 3.937 -1 1 -3 5 + 1681 673 1 Mg 1 3 0 0 1 F s 6.620 0 2 -3 1 + 1682 674 2 O 1 2 0 0 1 F s 3.305 0 2 -3 2 + 1683 674 2 O 2 2 1 -1 1 F py 3.937 0 2 -3 3 + 1684 674 2 O 3 2 1 0 1 F pz 3.937 0 2 -3 4 + 1685 674 2 O 4 2 1 1 1 F px 3.937 0 2 -3 5 + 1686 675 1 Mg 1 3 0 0 1 F s 6.620 1 2 -3 1 + 1687 676 2 O 1 2 0 0 1 F s 3.305 1 2 -3 2 + 1688 676 2 O 2 2 1 -1 1 F py 3.937 1 2 -3 3 + 1689 676 2 O 3 2 1 0 1 F pz 3.937 1 2 -3 4 + 1690 676 2 O 4 2 1 1 1 F px 3.937 1 2 -3 5 + 1691 677 1 Mg 1 3 0 0 1 F s 6.620 2 2 -3 1 + 1692 678 2 O 1 2 0 0 1 F s 3.305 2 2 -3 2 + 1693 678 2 O 2 2 1 -1 1 F py 3.937 2 2 -3 3 + 1694 678 2 O 3 2 1 0 1 F pz 3.937 2 2 -3 4 + 1695 678 2 O 4 2 1 1 1 F px 3.937 2 2 -3 5 + 1696 679 1 Mg 1 3 0 0 1 F s 6.620 3 2 -3 1 + 1697 680 2 O 1 2 0 0 1 F s 3.305 3 2 -3 2 + 1698 680 2 O 2 2 1 -1 1 F py 3.937 3 2 -3 3 + 1699 680 2 O 3 2 1 0 1 F pz 3.937 3 2 -3 4 + 1700 680 2 O 4 2 1 1 1 F px 3.937 3 2 -3 5 + 1701 681 1 Mg 1 3 0 0 1 F s 6.620 4 2 -3 1 + 1702 682 2 O 1 2 0 0 1 F s 3.305 4 2 -3 2 + 1703 682 2 O 2 2 1 -1 1 F py 3.937 4 2 -3 3 + 1704 682 2 O 3 2 1 0 1 F pz 3.937 4 2 -3 4 + 1705 682 2 O 4 2 1 1 1 F px 3.937 4 2 -3 5 + 1706 683 1 Mg 1 3 0 0 1 F s 6.620 -3 2 -3 1 + 1707 684 2 O 1 2 0 0 1 F s 3.305 -3 2 -3 2 + 1708 684 2 O 2 2 1 -1 1 F py 3.937 -3 2 -3 3 + 1709 684 2 O 3 2 1 0 1 F pz 3.937 -3 2 -3 4 + 1710 684 2 O 4 2 1 1 1 F px 3.937 -3 2 -3 5 + 1711 685 1 Mg 1 3 0 0 1 F s 6.620 -2 2 -3 1 + 1712 686 2 O 1 2 0 0 1 F s 3.305 -2 2 -3 2 + 1713 686 2 O 2 2 1 -1 1 F py 3.937 -2 2 -3 3 + 1714 686 2 O 3 2 1 0 1 F pz 3.937 -2 2 -3 4 + 1715 686 2 O 4 2 1 1 1 F px 3.937 -2 2 -3 5 + 1716 687 1 Mg 1 3 0 0 1 F s 6.620 -1 2 -3 1 + 1717 688 2 O 1 2 0 0 1 F s 3.305 -1 2 -3 2 + 1718 688 2 O 2 2 1 -1 1 F py 3.937 -1 2 -3 3 + 1719 688 2 O 3 2 1 0 1 F pz 3.937 -1 2 -3 4 + 1720 688 2 O 4 2 1 1 1 F px 3.937 -1 2 -3 5 + 1721 689 1 Mg 1 3 0 0 1 F s 6.620 0 3 -3 1 + 1722 690 2 O 1 2 0 0 1 F s 3.305 0 3 -3 2 + 1723 690 2 O 2 2 1 -1 1 F py 3.937 0 3 -3 3 + 1724 690 2 O 3 2 1 0 1 F pz 3.937 0 3 -3 4 + 1725 690 2 O 4 2 1 1 1 F px 3.937 0 3 -3 5 + 1726 691 1 Mg 1 3 0 0 1 F s 6.620 1 3 -3 1 + 1727 692 2 O 1 2 0 0 1 F s 3.305 1 3 -3 2 + 1728 692 2 O 2 2 1 -1 1 F py 3.937 1 3 -3 3 + 1729 692 2 O 3 2 1 0 1 F pz 3.937 1 3 -3 4 + 1730 692 2 O 4 2 1 1 1 F px 3.937 1 3 -3 5 + 1731 693 1 Mg 1 3 0 0 1 F s 6.620 2 3 -3 1 + 1732 694 2 O 1 2 0 0 1 F s 3.305 2 3 -3 2 + 1733 694 2 O 2 2 1 -1 1 F py 3.937 2 3 -3 3 + 1734 694 2 O 3 2 1 0 1 F pz 3.937 2 3 -3 4 + 1735 694 2 O 4 2 1 1 1 F px 3.937 2 3 -3 5 + 1736 695 1 Mg 1 3 0 0 1 F s 6.620 3 3 -3 1 + 1737 696 2 O 1 2 0 0 1 F s 3.305 3 3 -3 2 + 1738 696 2 O 2 2 1 -1 1 F py 3.937 3 3 -3 3 + 1739 696 2 O 3 2 1 0 1 F pz 3.937 3 3 -3 4 + 1740 696 2 O 4 2 1 1 1 F px 3.937 3 3 -3 5 + 1741 697 1 Mg 1 3 0 0 1 F s 6.620 4 3 -3 1 + 1742 698 2 O 1 2 0 0 1 F s 3.305 4 3 -3 2 + 1743 698 2 O 2 2 1 -1 1 F py 3.937 4 3 -3 3 + 1744 698 2 O 3 2 1 0 1 F pz 3.937 4 3 -3 4 + 1745 698 2 O 4 2 1 1 1 F px 3.937 4 3 -3 5 + 1746 699 1 Mg 1 3 0 0 1 F s 6.620 -3 3 -3 1 + 1747 700 2 O 1 2 0 0 1 F s 3.305 -3 3 -3 2 + 1748 700 2 O 2 2 1 -1 1 F py 3.937 -3 3 -3 3 + 1749 700 2 O 3 2 1 0 1 F pz 3.937 -3 3 -3 4 + 1750 700 2 O 4 2 1 1 1 F px 3.937 -3 3 -3 5 + 1751 701 1 Mg 1 3 0 0 1 F s 6.620 -2 3 -3 1 + 1752 702 2 O 1 2 0 0 1 F s 3.305 -2 3 -3 2 + 1753 702 2 O 2 2 1 -1 1 F py 3.937 -2 3 -3 3 + 1754 702 2 O 3 2 1 0 1 F pz 3.937 -2 3 -3 4 + 1755 702 2 O 4 2 1 1 1 F px 3.937 -2 3 -3 5 + 1756 703 1 Mg 1 3 0 0 1 F s 6.620 -1 3 -3 1 + 1757 704 2 O 1 2 0 0 1 F s 3.305 -1 3 -3 2 + 1758 704 2 O 2 2 1 -1 1 F py 3.937 -1 3 -3 3 + 1759 704 2 O 3 2 1 0 1 F pz 3.937 -1 3 -3 4 + 1760 704 2 O 4 2 1 1 1 F px 3.937 -1 3 -3 5 + 1761 705 1 Mg 1 3 0 0 1 F s 6.620 0 4 -3 1 + 1762 706 2 O 1 2 0 0 1 F s 3.305 0 4 -3 2 + 1763 706 2 O 2 2 1 -1 1 F py 3.937 0 4 -3 3 + 1764 706 2 O 3 2 1 0 1 F pz 3.937 0 4 -3 4 + 1765 706 2 O 4 2 1 1 1 F px 3.937 0 4 -3 5 + 1766 707 1 Mg 1 3 0 0 1 F s 6.620 1 4 -3 1 + 1767 708 2 O 1 2 0 0 1 F s 3.305 1 4 -3 2 + 1768 708 2 O 2 2 1 -1 1 F py 3.937 1 4 -3 3 + 1769 708 2 O 3 2 1 0 1 F pz 3.937 1 4 -3 4 + 1770 708 2 O 4 2 1 1 1 F px 3.937 1 4 -3 5 + 1771 709 1 Mg 1 3 0 0 1 F s 6.620 2 4 -3 1 + 1772 710 2 O 1 2 0 0 1 F s 3.305 2 4 -3 2 + 1773 710 2 O 2 2 1 -1 1 F py 3.937 2 4 -3 3 + 1774 710 2 O 3 2 1 0 1 F pz 3.937 2 4 -3 4 + 1775 710 2 O 4 2 1 1 1 F px 3.937 2 4 -3 5 + 1776 711 1 Mg 1 3 0 0 1 F s 6.620 3 4 -3 1 + 1777 712 2 O 1 2 0 0 1 F s 3.305 3 4 -3 2 + 1778 712 2 O 2 2 1 -1 1 F py 3.937 3 4 -3 3 + 1779 712 2 O 3 2 1 0 1 F pz 3.937 3 4 -3 4 + 1780 712 2 O 4 2 1 1 1 F px 3.937 3 4 -3 5 + 1781 713 1 Mg 1 3 0 0 1 F s 6.620 4 4 -3 1 + 1782 714 2 O 1 2 0 0 1 F s 3.305 4 4 -3 2 + 1783 714 2 O 2 2 1 -1 1 F py 3.937 4 4 -3 3 + 1784 714 2 O 3 2 1 0 1 F pz 3.937 4 4 -3 4 + 1785 714 2 O 4 2 1 1 1 F px 3.937 4 4 -3 5 + 1786 715 1 Mg 1 3 0 0 1 F s 6.620 -3 4 -3 1 + 1787 716 2 O 1 2 0 0 1 F s 3.305 -3 4 -3 2 + 1788 716 2 O 2 2 1 -1 1 F py 3.937 -3 4 -3 3 + 1789 716 2 O 3 2 1 0 1 F pz 3.937 -3 4 -3 4 + 1790 716 2 O 4 2 1 1 1 F px 3.937 -3 4 -3 5 + 1791 717 1 Mg 1 3 0 0 1 F s 6.620 -2 4 -3 1 + 1792 718 2 O 1 2 0 0 1 F s 3.305 -2 4 -3 2 + 1793 718 2 O 2 2 1 -1 1 F py 3.937 -2 4 -3 3 + 1794 718 2 O 3 2 1 0 1 F pz 3.937 -2 4 -3 4 + 1795 718 2 O 4 2 1 1 1 F px 3.937 -2 4 -3 5 + 1796 719 1 Mg 1 3 0 0 1 F s 6.620 -1 4 -3 1 + 1797 720 2 O 1 2 0 0 1 F s 3.305 -1 4 -3 2 + 1798 720 2 O 2 2 1 -1 1 F py 3.937 -1 4 -3 3 + 1799 720 2 O 3 2 1 0 1 F pz 3.937 -1 4 -3 4 + 1800 720 2 O 4 2 1 1 1 F px 3.937 -1 4 -3 5 + 1801 721 1 Mg 1 3 0 0 1 F s 6.620 0 -3 -3 1 + 1802 722 2 O 1 2 0 0 1 F s 3.305 0 -3 -3 2 + 1803 722 2 O 2 2 1 -1 1 F py 3.937 0 -3 -3 3 + 1804 722 2 O 3 2 1 0 1 F pz 3.937 0 -3 -3 4 + 1805 722 2 O 4 2 1 1 1 F px 3.937 0 -3 -3 5 + 1806 723 1 Mg 1 3 0 0 1 F s 6.620 1 -3 -3 1 + 1807 724 2 O 1 2 0 0 1 F s 3.305 1 -3 -3 2 + 1808 724 2 O 2 2 1 -1 1 F py 3.937 1 -3 -3 3 + 1809 724 2 O 3 2 1 0 1 F pz 3.937 1 -3 -3 4 + 1810 724 2 O 4 2 1 1 1 F px 3.937 1 -3 -3 5 + 1811 725 1 Mg 1 3 0 0 1 F s 6.620 2 -3 -3 1 + 1812 726 2 O 1 2 0 0 1 F s 3.305 2 -3 -3 2 + 1813 726 2 O 2 2 1 -1 1 F py 3.937 2 -3 -3 3 + 1814 726 2 O 3 2 1 0 1 F pz 3.937 2 -3 -3 4 + 1815 726 2 O 4 2 1 1 1 F px 3.937 2 -3 -3 5 + 1816 727 1 Mg 1 3 0 0 1 F s 6.620 3 -3 -3 1 + 1817 728 2 O 1 2 0 0 1 F s 3.305 3 -3 -3 2 + 1818 728 2 O 2 2 1 -1 1 F py 3.937 3 -3 -3 3 + 1819 728 2 O 3 2 1 0 1 F pz 3.937 3 -3 -3 4 + 1820 728 2 O 4 2 1 1 1 F px 3.937 3 -3 -3 5 + 1821 729 1 Mg 1 3 0 0 1 F s 6.620 4 -3 -3 1 + 1822 730 2 O 1 2 0 0 1 F s 3.305 4 -3 -3 2 + 1823 730 2 O 2 2 1 -1 1 F py 3.937 4 -3 -3 3 + 1824 730 2 O 3 2 1 0 1 F pz 3.937 4 -3 -3 4 + 1825 730 2 O 4 2 1 1 1 F px 3.937 4 -3 -3 5 + 1826 731 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 -3 1 + 1827 732 2 O 1 2 0 0 1 F s 3.305 -3 -3 -3 2 + 1828 732 2 O 2 2 1 -1 1 F py 3.937 -3 -3 -3 3 + 1829 732 2 O 3 2 1 0 1 F pz 3.937 -3 -3 -3 4 + 1830 732 2 O 4 2 1 1 1 F px 3.937 -3 -3 -3 5 + 1831 733 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 -3 1 + 1832 734 2 O 1 2 0 0 1 F s 3.305 -2 -3 -3 2 + 1833 734 2 O 2 2 1 -1 1 F py 3.937 -2 -3 -3 3 + 1834 734 2 O 3 2 1 0 1 F pz 3.937 -2 -3 -3 4 + 1835 734 2 O 4 2 1 1 1 F px 3.937 -2 -3 -3 5 + 1836 735 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 -3 1 + 1837 736 2 O 1 2 0 0 1 F s 3.305 -1 -3 -3 2 + 1838 736 2 O 2 2 1 -1 1 F py 3.937 -1 -3 -3 3 + 1839 736 2 O 3 2 1 0 1 F pz 3.937 -1 -3 -3 4 + 1840 736 2 O 4 2 1 1 1 F px 3.937 -1 -3 -3 5 + 1841 737 1 Mg 1 3 0 0 1 F s 6.620 0 -2 -3 1 + 1842 738 2 O 1 2 0 0 1 F s 3.305 0 -2 -3 2 + 1843 738 2 O 2 2 1 -1 1 F py 3.937 0 -2 -3 3 + 1844 738 2 O 3 2 1 0 1 F pz 3.937 0 -2 -3 4 + 1845 738 2 O 4 2 1 1 1 F px 3.937 0 -2 -3 5 + 1846 739 1 Mg 1 3 0 0 1 F s 6.620 1 -2 -3 1 + 1847 740 2 O 1 2 0 0 1 F s 3.305 1 -2 -3 2 + 1848 740 2 O 2 2 1 -1 1 F py 3.937 1 -2 -3 3 + 1849 740 2 O 3 2 1 0 1 F pz 3.937 1 -2 -3 4 + 1850 740 2 O 4 2 1 1 1 F px 3.937 1 -2 -3 5 + 1851 741 1 Mg 1 3 0 0 1 F s 6.620 2 -2 -3 1 + 1852 742 2 O 1 2 0 0 1 F s 3.305 2 -2 -3 2 + 1853 742 2 O 2 2 1 -1 1 F py 3.937 2 -2 -3 3 + 1854 742 2 O 3 2 1 0 1 F pz 3.937 2 -2 -3 4 + 1855 742 2 O 4 2 1 1 1 F px 3.937 2 -2 -3 5 + 1856 743 1 Mg 1 3 0 0 1 F s 6.620 3 -2 -3 1 + 1857 744 2 O 1 2 0 0 1 F s 3.305 3 -2 -3 2 + 1858 744 2 O 2 2 1 -1 1 F py 3.937 3 -2 -3 3 + 1859 744 2 O 3 2 1 0 1 F pz 3.937 3 -2 -3 4 + 1860 744 2 O 4 2 1 1 1 F px 3.937 3 -2 -3 5 + 1861 745 1 Mg 1 3 0 0 1 F s 6.620 4 -2 -3 1 + 1862 746 2 O 1 2 0 0 1 F s 3.305 4 -2 -3 2 + 1863 746 2 O 2 2 1 -1 1 F py 3.937 4 -2 -3 3 + 1864 746 2 O 3 2 1 0 1 F pz 3.937 4 -2 -3 4 + 1865 746 2 O 4 2 1 1 1 F px 3.937 4 -2 -3 5 + 1866 747 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 -3 1 + 1867 748 2 O 1 2 0 0 1 F s 3.305 -3 -2 -3 2 + 1868 748 2 O 2 2 1 -1 1 F py 3.937 -3 -2 -3 3 + 1869 748 2 O 3 2 1 0 1 F pz 3.937 -3 -2 -3 4 + 1870 748 2 O 4 2 1 1 1 F px 3.937 -3 -2 -3 5 + 1871 749 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 -3 1 + 1872 750 2 O 1 2 0 0 1 F s 3.305 -2 -2 -3 2 + 1873 750 2 O 2 2 1 -1 1 F py 3.937 -2 -2 -3 3 + 1874 750 2 O 3 2 1 0 1 F pz 3.937 -2 -2 -3 4 + 1875 750 2 O 4 2 1 1 1 F px 3.937 -2 -2 -3 5 + 1876 751 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 -3 1 + 1877 752 2 O 1 2 0 0 1 F s 3.305 -1 -2 -3 2 + 1878 752 2 O 2 2 1 -1 1 F py 3.937 -1 -2 -3 3 + 1879 752 2 O 3 2 1 0 1 F pz 3.937 -1 -2 -3 4 + 1880 752 2 O 4 2 1 1 1 F px 3.937 -1 -2 -3 5 + 1881 753 1 Mg 1 3 0 0 1 F s 6.620 0 -1 -3 1 + 1882 754 2 O 1 2 0 0 1 F s 3.305 0 -1 -3 2 + 1883 754 2 O 2 2 1 -1 1 F py 3.937 0 -1 -3 3 + 1884 754 2 O 3 2 1 0 1 F pz 3.937 0 -1 -3 4 + 1885 754 2 O 4 2 1 1 1 F px 3.937 0 -1 -3 5 + 1886 755 1 Mg 1 3 0 0 1 F s 6.620 1 -1 -3 1 + 1887 756 2 O 1 2 0 0 1 F s 3.305 1 -1 -3 2 + 1888 756 2 O 2 2 1 -1 1 F py 3.937 1 -1 -3 3 + 1889 756 2 O 3 2 1 0 1 F pz 3.937 1 -1 -3 4 + 1890 756 2 O 4 2 1 1 1 F px 3.937 1 -1 -3 5 + 1891 757 1 Mg 1 3 0 0 1 F s 6.620 2 -1 -3 1 + 1892 758 2 O 1 2 0 0 1 F s 3.305 2 -1 -3 2 + 1893 758 2 O 2 2 1 -1 1 F py 3.937 2 -1 -3 3 + 1894 758 2 O 3 2 1 0 1 F pz 3.937 2 -1 -3 4 + 1895 758 2 O 4 2 1 1 1 F px 3.937 2 -1 -3 5 + 1896 759 1 Mg 1 3 0 0 1 F s 6.620 3 -1 -3 1 + 1897 760 2 O 1 2 0 0 1 F s 3.305 3 -1 -3 2 + 1898 760 2 O 2 2 1 -1 1 F py 3.937 3 -1 -3 3 + 1899 760 2 O 3 2 1 0 1 F pz 3.937 3 -1 -3 4 + 1900 760 2 O 4 2 1 1 1 F px 3.937 3 -1 -3 5 + 1901 761 1 Mg 1 3 0 0 1 F s 6.620 4 -1 -3 1 + 1902 762 2 O 1 2 0 0 1 F s 3.305 4 -1 -3 2 + 1903 762 2 O 2 2 1 -1 1 F py 3.937 4 -1 -3 3 + 1904 762 2 O 3 2 1 0 1 F pz 3.937 4 -1 -3 4 + 1905 762 2 O 4 2 1 1 1 F px 3.937 4 -1 -3 5 + 1906 763 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 -3 1 + 1907 764 2 O 1 2 0 0 1 F s 3.305 -3 -1 -3 2 + 1908 764 2 O 2 2 1 -1 1 F py 3.937 -3 -1 -3 3 + 1909 764 2 O 3 2 1 0 1 F pz 3.937 -3 -1 -3 4 + 1910 764 2 O 4 2 1 1 1 F px 3.937 -3 -1 -3 5 + 1911 765 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 -3 1 + 1912 766 2 O 1 2 0 0 1 F s 3.305 -2 -1 -3 2 + 1913 766 2 O 2 2 1 -1 1 F py 3.937 -2 -1 -3 3 + 1914 766 2 O 3 2 1 0 1 F pz 3.937 -2 -1 -3 4 + 1915 766 2 O 4 2 1 1 1 F px 3.937 -2 -1 -3 5 + 1916 767 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 -3 1 + 1917 768 2 O 1 2 0 0 1 F s 3.305 -1 -1 -3 2 + 1918 768 2 O 2 2 1 -1 1 F py 3.937 -1 -1 -3 3 + 1919 768 2 O 3 2 1 0 1 F pz 3.937 -1 -1 -3 4 + 1920 768 2 O 4 2 1 1 1 F px 3.937 -1 -1 -3 5 + 1921 769 1 Mg 1 3 0 0 1 F s 6.620 0 0 -2 1 + 1922 770 2 O 1 2 0 0 1 F s 3.305 0 0 -2 2 + 1923 770 2 O 2 2 1 -1 1 F py 3.937 0 0 -2 3 + 1924 770 2 O 3 2 1 0 1 F pz 3.937 0 0 -2 4 + 1925 770 2 O 4 2 1 1 1 F px 3.937 0 0 -2 5 + 1926 771 1 Mg 1 3 0 0 1 F s 6.620 1 0 -2 1 + 1927 772 2 O 1 2 0 0 1 F s 3.305 1 0 -2 2 + 1928 772 2 O 2 2 1 -1 1 F py 3.937 1 0 -2 3 + 1929 772 2 O 3 2 1 0 1 F pz 3.937 1 0 -2 4 + 1930 772 2 O 4 2 1 1 1 F px 3.937 1 0 -2 5 + 1931 773 1 Mg 1 3 0 0 1 F s 6.620 2 0 -2 1 + 1932 774 2 O 1 2 0 0 1 F s 3.305 2 0 -2 2 + 1933 774 2 O 2 2 1 -1 1 F py 3.937 2 0 -2 3 + 1934 774 2 O 3 2 1 0 1 F pz 3.937 2 0 -2 4 + 1935 774 2 O 4 2 1 1 1 F px 3.937 2 0 -2 5 + 1936 775 1 Mg 1 3 0 0 1 F s 6.620 3 0 -2 1 + 1937 776 2 O 1 2 0 0 1 F s 3.305 3 0 -2 2 + 1938 776 2 O 2 2 1 -1 1 F py 3.937 3 0 -2 3 + 1939 776 2 O 3 2 1 0 1 F pz 3.937 3 0 -2 4 + 1940 776 2 O 4 2 1 1 1 F px 3.937 3 0 -2 5 + 1941 777 1 Mg 1 3 0 0 1 F s 6.620 4 0 -2 1 + 1942 778 2 O 1 2 0 0 1 F s 3.305 4 0 -2 2 + 1943 778 2 O 2 2 1 -1 1 F py 3.937 4 0 -2 3 + 1944 778 2 O 3 2 1 0 1 F pz 3.937 4 0 -2 4 + 1945 778 2 O 4 2 1 1 1 F px 3.937 4 0 -2 5 + 1946 779 1 Mg 1 3 0 0 1 F s 6.620 -3 0 -2 1 + 1947 780 2 O 1 2 0 0 1 F s 3.305 -3 0 -2 2 + 1948 780 2 O 2 2 1 -1 1 F py 3.937 -3 0 -2 3 + 1949 780 2 O 3 2 1 0 1 F pz 3.937 -3 0 -2 4 + 1950 780 2 O 4 2 1 1 1 F px 3.937 -3 0 -2 5 + 1951 781 1 Mg 1 3 0 0 1 F s 6.620 -2 0 -2 1 + 1952 782 2 O 1 2 0 0 1 F s 3.305 -2 0 -2 2 + 1953 782 2 O 2 2 1 -1 1 F py 3.937 -2 0 -2 3 + 1954 782 2 O 3 2 1 0 1 F pz 3.937 -2 0 -2 4 + 1955 782 2 O 4 2 1 1 1 F px 3.937 -2 0 -2 5 + 1956 783 1 Mg 1 3 0 0 1 F s 6.620 -1 0 -2 1 + 1957 784 2 O 1 2 0 0 1 F s 3.305 -1 0 -2 2 + 1958 784 2 O 2 2 1 -1 1 F py 3.937 -1 0 -2 3 + 1959 784 2 O 3 2 1 0 1 F pz 3.937 -1 0 -2 4 + 1960 784 2 O 4 2 1 1 1 F px 3.937 -1 0 -2 5 + 1961 785 1 Mg 1 3 0 0 1 F s 6.620 0 1 -2 1 + 1962 786 2 O 1 2 0 0 1 F s 3.305 0 1 -2 2 + 1963 786 2 O 2 2 1 -1 1 F py 3.937 0 1 -2 3 + 1964 786 2 O 3 2 1 0 1 F pz 3.937 0 1 -2 4 + 1965 786 2 O 4 2 1 1 1 F px 3.937 0 1 -2 5 + 1966 787 1 Mg 1 3 0 0 1 F s 6.620 1 1 -2 1 + 1967 788 2 O 1 2 0 0 1 F s 3.305 1 1 -2 2 + 1968 788 2 O 2 2 1 -1 1 F py 3.937 1 1 -2 3 + 1969 788 2 O 3 2 1 0 1 F pz 3.937 1 1 -2 4 + 1970 788 2 O 4 2 1 1 1 F px 3.937 1 1 -2 5 + 1971 789 1 Mg 1 3 0 0 1 F s 6.620 2 1 -2 1 + 1972 790 2 O 1 2 0 0 1 F s 3.305 2 1 -2 2 + 1973 790 2 O 2 2 1 -1 1 F py 3.937 2 1 -2 3 + 1974 790 2 O 3 2 1 0 1 F pz 3.937 2 1 -2 4 + 1975 790 2 O 4 2 1 1 1 F px 3.937 2 1 -2 5 + 1976 791 1 Mg 1 3 0 0 1 F s 6.620 3 1 -2 1 + 1977 792 2 O 1 2 0 0 1 F s 3.305 3 1 -2 2 + 1978 792 2 O 2 2 1 -1 1 F py 3.937 3 1 -2 3 + 1979 792 2 O 3 2 1 0 1 F pz 3.937 3 1 -2 4 + 1980 792 2 O 4 2 1 1 1 F px 3.937 3 1 -2 5 + 1981 793 1 Mg 1 3 0 0 1 F s 6.620 4 1 -2 1 + 1982 794 2 O 1 2 0 0 1 F s 3.305 4 1 -2 2 + 1983 794 2 O 2 2 1 -1 1 F py 3.937 4 1 -2 3 + 1984 794 2 O 3 2 1 0 1 F pz 3.937 4 1 -2 4 + 1985 794 2 O 4 2 1 1 1 F px 3.937 4 1 -2 5 + 1986 795 1 Mg 1 3 0 0 1 F s 6.620 -3 1 -2 1 + 1987 796 2 O 1 2 0 0 1 F s 3.305 -3 1 -2 2 + 1988 796 2 O 2 2 1 -1 1 F py 3.937 -3 1 -2 3 + 1989 796 2 O 3 2 1 0 1 F pz 3.937 -3 1 -2 4 + 1990 796 2 O 4 2 1 1 1 F px 3.937 -3 1 -2 5 + 1991 797 1 Mg 1 3 0 0 1 F s 6.620 -2 1 -2 1 + 1992 798 2 O 1 2 0 0 1 F s 3.305 -2 1 -2 2 + 1993 798 2 O 2 2 1 -1 1 F py 3.937 -2 1 -2 3 + 1994 798 2 O 3 2 1 0 1 F pz 3.937 -2 1 -2 4 + 1995 798 2 O 4 2 1 1 1 F px 3.937 -2 1 -2 5 + 1996 799 1 Mg 1 3 0 0 1 F s 6.620 -1 1 -2 1 + 1997 800 2 O 1 2 0 0 1 F s 3.305 -1 1 -2 2 + 1998 800 2 O 2 2 1 -1 1 F py 3.937 -1 1 -2 3 + 1999 800 2 O 3 2 1 0 1 F pz 3.937 -1 1 -2 4 + 2000 800 2 O 4 2 1 1 1 F px 3.937 -1 1 -2 5 + 2001 801 1 Mg 1 3 0 0 1 F s 6.620 0 2 -2 1 + 2002 802 2 O 1 2 0 0 1 F s 3.305 0 2 -2 2 + 2003 802 2 O 2 2 1 -1 1 F py 3.937 0 2 -2 3 + 2004 802 2 O 3 2 1 0 1 F pz 3.937 0 2 -2 4 + 2005 802 2 O 4 2 1 1 1 F px 3.937 0 2 -2 5 + 2006 803 1 Mg 1 3 0 0 1 F s 6.620 1 2 -2 1 + 2007 804 2 O 1 2 0 0 1 F s 3.305 1 2 -2 2 + 2008 804 2 O 2 2 1 -1 1 F py 3.937 1 2 -2 3 + 2009 804 2 O 3 2 1 0 1 F pz 3.937 1 2 -2 4 + 2010 804 2 O 4 2 1 1 1 F px 3.937 1 2 -2 5 + 2011 805 1 Mg 1 3 0 0 1 F s 6.620 2 2 -2 1 + 2012 806 2 O 1 2 0 0 1 F s 3.305 2 2 -2 2 + 2013 806 2 O 2 2 1 -1 1 F py 3.937 2 2 -2 3 + 2014 806 2 O 3 2 1 0 1 F pz 3.937 2 2 -2 4 + 2015 806 2 O 4 2 1 1 1 F px 3.937 2 2 -2 5 + 2016 807 1 Mg 1 3 0 0 1 F s 6.620 3 2 -2 1 + 2017 808 2 O 1 2 0 0 1 F s 3.305 3 2 -2 2 + 2018 808 2 O 2 2 1 -1 1 F py 3.937 3 2 -2 3 + 2019 808 2 O 3 2 1 0 1 F pz 3.937 3 2 -2 4 + 2020 808 2 O 4 2 1 1 1 F px 3.937 3 2 -2 5 + 2021 809 1 Mg 1 3 0 0 1 F s 6.620 4 2 -2 1 + 2022 810 2 O 1 2 0 0 1 F s 3.305 4 2 -2 2 + 2023 810 2 O 2 2 1 -1 1 F py 3.937 4 2 -2 3 + 2024 810 2 O 3 2 1 0 1 F pz 3.937 4 2 -2 4 + 2025 810 2 O 4 2 1 1 1 F px 3.937 4 2 -2 5 + 2026 811 1 Mg 1 3 0 0 1 F s 6.620 -3 2 -2 1 + 2027 812 2 O 1 2 0 0 1 F s 3.305 -3 2 -2 2 + 2028 812 2 O 2 2 1 -1 1 F py 3.937 -3 2 -2 3 + 2029 812 2 O 3 2 1 0 1 F pz 3.937 -3 2 -2 4 + 2030 812 2 O 4 2 1 1 1 F px 3.937 -3 2 -2 5 + 2031 813 1 Mg 1 3 0 0 1 F s 6.620 -2 2 -2 1 + 2032 814 2 O 1 2 0 0 1 F s 3.305 -2 2 -2 2 + 2033 814 2 O 2 2 1 -1 1 F py 3.937 -2 2 -2 3 + 2034 814 2 O 3 2 1 0 1 F pz 3.937 -2 2 -2 4 + 2035 814 2 O 4 2 1 1 1 F px 3.937 -2 2 -2 5 + 2036 815 1 Mg 1 3 0 0 1 F s 6.620 -1 2 -2 1 + 2037 816 2 O 1 2 0 0 1 F s 3.305 -1 2 -2 2 + 2038 816 2 O 2 2 1 -1 1 F py 3.937 -1 2 -2 3 + 2039 816 2 O 3 2 1 0 1 F pz 3.937 -1 2 -2 4 + 2040 816 2 O 4 2 1 1 1 F px 3.937 -1 2 -2 5 + 2041 817 1 Mg 1 3 0 0 1 F s 6.620 0 3 -2 1 + 2042 818 2 O 1 2 0 0 1 F s 3.305 0 3 -2 2 + 2043 818 2 O 2 2 1 -1 1 F py 3.937 0 3 -2 3 + 2044 818 2 O 3 2 1 0 1 F pz 3.937 0 3 -2 4 + 2045 818 2 O 4 2 1 1 1 F px 3.937 0 3 -2 5 + 2046 819 1 Mg 1 3 0 0 1 F s 6.620 1 3 -2 1 + 2047 820 2 O 1 2 0 0 1 F s 3.305 1 3 -2 2 + 2048 820 2 O 2 2 1 -1 1 F py 3.937 1 3 -2 3 + 2049 820 2 O 3 2 1 0 1 F pz 3.937 1 3 -2 4 + 2050 820 2 O 4 2 1 1 1 F px 3.937 1 3 -2 5 + 2051 821 1 Mg 1 3 0 0 1 F s 6.620 2 3 -2 1 + 2052 822 2 O 1 2 0 0 1 F s 3.305 2 3 -2 2 + 2053 822 2 O 2 2 1 -1 1 F py 3.937 2 3 -2 3 + 2054 822 2 O 3 2 1 0 1 F pz 3.937 2 3 -2 4 + 2055 822 2 O 4 2 1 1 1 F px 3.937 2 3 -2 5 + 2056 823 1 Mg 1 3 0 0 1 F s 6.620 3 3 -2 1 + 2057 824 2 O 1 2 0 0 1 F s 3.305 3 3 -2 2 + 2058 824 2 O 2 2 1 -1 1 F py 3.937 3 3 -2 3 + 2059 824 2 O 3 2 1 0 1 F pz 3.937 3 3 -2 4 + 2060 824 2 O 4 2 1 1 1 F px 3.937 3 3 -2 5 + 2061 825 1 Mg 1 3 0 0 1 F s 6.620 4 3 -2 1 + 2062 826 2 O 1 2 0 0 1 F s 3.305 4 3 -2 2 + 2063 826 2 O 2 2 1 -1 1 F py 3.937 4 3 -2 3 + 2064 826 2 O 3 2 1 0 1 F pz 3.937 4 3 -2 4 + 2065 826 2 O 4 2 1 1 1 F px 3.937 4 3 -2 5 + 2066 827 1 Mg 1 3 0 0 1 F s 6.620 -3 3 -2 1 + 2067 828 2 O 1 2 0 0 1 F s 3.305 -3 3 -2 2 + 2068 828 2 O 2 2 1 -1 1 F py 3.937 -3 3 -2 3 + 2069 828 2 O 3 2 1 0 1 F pz 3.937 -3 3 -2 4 + 2070 828 2 O 4 2 1 1 1 F px 3.937 -3 3 -2 5 + 2071 829 1 Mg 1 3 0 0 1 F s 6.620 -2 3 -2 1 + 2072 830 2 O 1 2 0 0 1 F s 3.305 -2 3 -2 2 + 2073 830 2 O 2 2 1 -1 1 F py 3.937 -2 3 -2 3 + 2074 830 2 O 3 2 1 0 1 F pz 3.937 -2 3 -2 4 + 2075 830 2 O 4 2 1 1 1 F px 3.937 -2 3 -2 5 + 2076 831 1 Mg 1 3 0 0 1 F s 6.620 -1 3 -2 1 + 2077 832 2 O 1 2 0 0 1 F s 3.305 -1 3 -2 2 + 2078 832 2 O 2 2 1 -1 1 F py 3.937 -1 3 -2 3 + 2079 832 2 O 3 2 1 0 1 F pz 3.937 -1 3 -2 4 + 2080 832 2 O 4 2 1 1 1 F px 3.937 -1 3 -2 5 + 2081 833 1 Mg 1 3 0 0 1 F s 6.620 0 4 -2 1 + 2082 834 2 O 1 2 0 0 1 F s 3.305 0 4 -2 2 + 2083 834 2 O 2 2 1 -1 1 F py 3.937 0 4 -2 3 + 2084 834 2 O 3 2 1 0 1 F pz 3.937 0 4 -2 4 + 2085 834 2 O 4 2 1 1 1 F px 3.937 0 4 -2 5 + 2086 835 1 Mg 1 3 0 0 1 F s 6.620 1 4 -2 1 + 2087 836 2 O 1 2 0 0 1 F s 3.305 1 4 -2 2 + 2088 836 2 O 2 2 1 -1 1 F py 3.937 1 4 -2 3 + 2089 836 2 O 3 2 1 0 1 F pz 3.937 1 4 -2 4 + 2090 836 2 O 4 2 1 1 1 F px 3.937 1 4 -2 5 + 2091 837 1 Mg 1 3 0 0 1 F s 6.620 2 4 -2 1 + 2092 838 2 O 1 2 0 0 1 F s 3.305 2 4 -2 2 + 2093 838 2 O 2 2 1 -1 1 F py 3.937 2 4 -2 3 + 2094 838 2 O 3 2 1 0 1 F pz 3.937 2 4 -2 4 + 2095 838 2 O 4 2 1 1 1 F px 3.937 2 4 -2 5 + 2096 839 1 Mg 1 3 0 0 1 F s 6.620 3 4 -2 1 + 2097 840 2 O 1 2 0 0 1 F s 3.305 3 4 -2 2 + 2098 840 2 O 2 2 1 -1 1 F py 3.937 3 4 -2 3 + 2099 840 2 O 3 2 1 0 1 F pz 3.937 3 4 -2 4 + 2100 840 2 O 4 2 1 1 1 F px 3.937 3 4 -2 5 + 2101 841 1 Mg 1 3 0 0 1 F s 6.620 4 4 -2 1 + 2102 842 2 O 1 2 0 0 1 F s 3.305 4 4 -2 2 + 2103 842 2 O 2 2 1 -1 1 F py 3.937 4 4 -2 3 + 2104 842 2 O 3 2 1 0 1 F pz 3.937 4 4 -2 4 + 2105 842 2 O 4 2 1 1 1 F px 3.937 4 4 -2 5 + 2106 843 1 Mg 1 3 0 0 1 F s 6.620 -3 4 -2 1 + 2107 844 2 O 1 2 0 0 1 F s 3.305 -3 4 -2 2 + 2108 844 2 O 2 2 1 -1 1 F py 3.937 -3 4 -2 3 + 2109 844 2 O 3 2 1 0 1 F pz 3.937 -3 4 -2 4 + 2110 844 2 O 4 2 1 1 1 F px 3.937 -3 4 -2 5 + 2111 845 1 Mg 1 3 0 0 1 F s 6.620 -2 4 -2 1 + 2112 846 2 O 1 2 0 0 1 F s 3.305 -2 4 -2 2 + 2113 846 2 O 2 2 1 -1 1 F py 3.937 -2 4 -2 3 + 2114 846 2 O 3 2 1 0 1 F pz 3.937 -2 4 -2 4 + 2115 846 2 O 4 2 1 1 1 F px 3.937 -2 4 -2 5 + 2116 847 1 Mg 1 3 0 0 1 F s 6.620 -1 4 -2 1 + 2117 848 2 O 1 2 0 0 1 F s 3.305 -1 4 -2 2 + 2118 848 2 O 2 2 1 -1 1 F py 3.937 -1 4 -2 3 + 2119 848 2 O 3 2 1 0 1 F pz 3.937 -1 4 -2 4 + 2120 848 2 O 4 2 1 1 1 F px 3.937 -1 4 -2 5 + 2121 849 1 Mg 1 3 0 0 1 F s 6.620 0 -3 -2 1 + 2122 850 2 O 1 2 0 0 1 F s 3.305 0 -3 -2 2 + 2123 850 2 O 2 2 1 -1 1 F py 3.937 0 -3 -2 3 + 2124 850 2 O 3 2 1 0 1 F pz 3.937 0 -3 -2 4 + 2125 850 2 O 4 2 1 1 1 F px 3.937 0 -3 -2 5 + 2126 851 1 Mg 1 3 0 0 1 F s 6.620 1 -3 -2 1 + 2127 852 2 O 1 2 0 0 1 F s 3.305 1 -3 -2 2 + 2128 852 2 O 2 2 1 -1 1 F py 3.937 1 -3 -2 3 + 2129 852 2 O 3 2 1 0 1 F pz 3.937 1 -3 -2 4 + 2130 852 2 O 4 2 1 1 1 F px 3.937 1 -3 -2 5 + 2131 853 1 Mg 1 3 0 0 1 F s 6.620 2 -3 -2 1 + 2132 854 2 O 1 2 0 0 1 F s 3.305 2 -3 -2 2 + 2133 854 2 O 2 2 1 -1 1 F py 3.937 2 -3 -2 3 + 2134 854 2 O 3 2 1 0 1 F pz 3.937 2 -3 -2 4 + 2135 854 2 O 4 2 1 1 1 F px 3.937 2 -3 -2 5 + 2136 855 1 Mg 1 3 0 0 1 F s 6.620 3 -3 -2 1 + 2137 856 2 O 1 2 0 0 1 F s 3.305 3 -3 -2 2 + 2138 856 2 O 2 2 1 -1 1 F py 3.937 3 -3 -2 3 + 2139 856 2 O 3 2 1 0 1 F pz 3.937 3 -3 -2 4 + 2140 856 2 O 4 2 1 1 1 F px 3.937 3 -3 -2 5 + 2141 857 1 Mg 1 3 0 0 1 F s 6.620 4 -3 -2 1 + 2142 858 2 O 1 2 0 0 1 F s 3.305 4 -3 -2 2 + 2143 858 2 O 2 2 1 -1 1 F py 3.937 4 -3 -2 3 + 2144 858 2 O 3 2 1 0 1 F pz 3.937 4 -3 -2 4 + 2145 858 2 O 4 2 1 1 1 F px 3.937 4 -3 -2 5 + 2146 859 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 -2 1 + 2147 860 2 O 1 2 0 0 1 F s 3.305 -3 -3 -2 2 + 2148 860 2 O 2 2 1 -1 1 F py 3.937 -3 -3 -2 3 + 2149 860 2 O 3 2 1 0 1 F pz 3.937 -3 -3 -2 4 + 2150 860 2 O 4 2 1 1 1 F px 3.937 -3 -3 -2 5 + 2151 861 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 -2 1 + 2152 862 2 O 1 2 0 0 1 F s 3.305 -2 -3 -2 2 + 2153 862 2 O 2 2 1 -1 1 F py 3.937 -2 -3 -2 3 + 2154 862 2 O 3 2 1 0 1 F pz 3.937 -2 -3 -2 4 + 2155 862 2 O 4 2 1 1 1 F px 3.937 -2 -3 -2 5 + 2156 863 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 -2 1 + 2157 864 2 O 1 2 0 0 1 F s 3.305 -1 -3 -2 2 + 2158 864 2 O 2 2 1 -1 1 F py 3.937 -1 -3 -2 3 + 2159 864 2 O 3 2 1 0 1 F pz 3.937 -1 -3 -2 4 + 2160 864 2 O 4 2 1 1 1 F px 3.937 -1 -3 -2 5 + 2161 865 1 Mg 1 3 0 0 1 F s 6.620 0 -2 -2 1 + 2162 866 2 O 1 2 0 0 1 F s 3.305 0 -2 -2 2 + 2163 866 2 O 2 2 1 -1 1 F py 3.937 0 -2 -2 3 + 2164 866 2 O 3 2 1 0 1 F pz 3.937 0 -2 -2 4 + 2165 866 2 O 4 2 1 1 1 F px 3.937 0 -2 -2 5 + 2166 867 1 Mg 1 3 0 0 1 F s 6.620 1 -2 -2 1 + 2167 868 2 O 1 2 0 0 1 F s 3.305 1 -2 -2 2 + 2168 868 2 O 2 2 1 -1 1 F py 3.937 1 -2 -2 3 + 2169 868 2 O 3 2 1 0 1 F pz 3.937 1 -2 -2 4 + 2170 868 2 O 4 2 1 1 1 F px 3.937 1 -2 -2 5 + 2171 869 1 Mg 1 3 0 0 1 F s 6.620 2 -2 -2 1 + 2172 870 2 O 1 2 0 0 1 F s 3.305 2 -2 -2 2 + 2173 870 2 O 2 2 1 -1 1 F py 3.937 2 -2 -2 3 + 2174 870 2 O 3 2 1 0 1 F pz 3.937 2 -2 -2 4 + 2175 870 2 O 4 2 1 1 1 F px 3.937 2 -2 -2 5 + 2176 871 1 Mg 1 3 0 0 1 F s 6.620 3 -2 -2 1 + 2177 872 2 O 1 2 0 0 1 F s 3.305 3 -2 -2 2 + 2178 872 2 O 2 2 1 -1 1 F py 3.937 3 -2 -2 3 + 2179 872 2 O 3 2 1 0 1 F pz 3.937 3 -2 -2 4 + 2180 872 2 O 4 2 1 1 1 F px 3.937 3 -2 -2 5 + 2181 873 1 Mg 1 3 0 0 1 F s 6.620 4 -2 -2 1 + 2182 874 2 O 1 2 0 0 1 F s 3.305 4 -2 -2 2 + 2183 874 2 O 2 2 1 -1 1 F py 3.937 4 -2 -2 3 + 2184 874 2 O 3 2 1 0 1 F pz 3.937 4 -2 -2 4 + 2185 874 2 O 4 2 1 1 1 F px 3.937 4 -2 -2 5 + 2186 875 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 -2 1 + 2187 876 2 O 1 2 0 0 1 F s 3.305 -3 -2 -2 2 + 2188 876 2 O 2 2 1 -1 1 F py 3.937 -3 -2 -2 3 + 2189 876 2 O 3 2 1 0 1 F pz 3.937 -3 -2 -2 4 + 2190 876 2 O 4 2 1 1 1 F px 3.937 -3 -2 -2 5 + 2191 877 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 -2 1 + 2192 878 2 O 1 2 0 0 1 F s 3.305 -2 -2 -2 2 + 2193 878 2 O 2 2 1 -1 1 F py 3.937 -2 -2 -2 3 + 2194 878 2 O 3 2 1 0 1 F pz 3.937 -2 -2 -2 4 + 2195 878 2 O 4 2 1 1 1 F px 3.937 -2 -2 -2 5 + 2196 879 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 -2 1 + 2197 880 2 O 1 2 0 0 1 F s 3.305 -1 -2 -2 2 + 2198 880 2 O 2 2 1 -1 1 F py 3.937 -1 -2 -2 3 + 2199 880 2 O 3 2 1 0 1 F pz 3.937 -1 -2 -2 4 + 2200 880 2 O 4 2 1 1 1 F px 3.937 -1 -2 -2 5 + 2201 881 1 Mg 1 3 0 0 1 F s 6.620 0 -1 -2 1 + 2202 882 2 O 1 2 0 0 1 F s 3.305 0 -1 -2 2 + 2203 882 2 O 2 2 1 -1 1 F py 3.937 0 -1 -2 3 + 2204 882 2 O 3 2 1 0 1 F pz 3.937 0 -1 -2 4 + 2205 882 2 O 4 2 1 1 1 F px 3.937 0 -1 -2 5 + 2206 883 1 Mg 1 3 0 0 1 F s 6.620 1 -1 -2 1 + 2207 884 2 O 1 2 0 0 1 F s 3.305 1 -1 -2 2 + 2208 884 2 O 2 2 1 -1 1 F py 3.937 1 -1 -2 3 + 2209 884 2 O 3 2 1 0 1 F pz 3.937 1 -1 -2 4 + 2210 884 2 O 4 2 1 1 1 F px 3.937 1 -1 -2 5 + 2211 885 1 Mg 1 3 0 0 1 F s 6.620 2 -1 -2 1 + 2212 886 2 O 1 2 0 0 1 F s 3.305 2 -1 -2 2 + 2213 886 2 O 2 2 1 -1 1 F py 3.937 2 -1 -2 3 + 2214 886 2 O 3 2 1 0 1 F pz 3.937 2 -1 -2 4 + 2215 886 2 O 4 2 1 1 1 F px 3.937 2 -1 -2 5 + 2216 887 1 Mg 1 3 0 0 1 F s 6.620 3 -1 -2 1 + 2217 888 2 O 1 2 0 0 1 F s 3.305 3 -1 -2 2 + 2218 888 2 O 2 2 1 -1 1 F py 3.937 3 -1 -2 3 + 2219 888 2 O 3 2 1 0 1 F pz 3.937 3 -1 -2 4 + 2220 888 2 O 4 2 1 1 1 F px 3.937 3 -1 -2 5 + 2221 889 1 Mg 1 3 0 0 1 F s 6.620 4 -1 -2 1 + 2222 890 2 O 1 2 0 0 1 F s 3.305 4 -1 -2 2 + 2223 890 2 O 2 2 1 -1 1 F py 3.937 4 -1 -2 3 + 2224 890 2 O 3 2 1 0 1 F pz 3.937 4 -1 -2 4 + 2225 890 2 O 4 2 1 1 1 F px 3.937 4 -1 -2 5 + 2226 891 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 -2 1 + 2227 892 2 O 1 2 0 0 1 F s 3.305 -3 -1 -2 2 + 2228 892 2 O 2 2 1 -1 1 F py 3.937 -3 -1 -2 3 + 2229 892 2 O 3 2 1 0 1 F pz 3.937 -3 -1 -2 4 + 2230 892 2 O 4 2 1 1 1 F px 3.937 -3 -1 -2 5 + 2231 893 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 -2 1 + 2232 894 2 O 1 2 0 0 1 F s 3.305 -2 -1 -2 2 + 2233 894 2 O 2 2 1 -1 1 F py 3.937 -2 -1 -2 3 + 2234 894 2 O 3 2 1 0 1 F pz 3.937 -2 -1 -2 4 + 2235 894 2 O 4 2 1 1 1 F px 3.937 -2 -1 -2 5 + 2236 895 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 -2 1 + 2237 896 2 O 1 2 0 0 1 F s 3.305 -1 -1 -2 2 + 2238 896 2 O 2 2 1 -1 1 F py 3.937 -1 -1 -2 3 + 2239 896 2 O 3 2 1 0 1 F pz 3.937 -1 -1 -2 4 + 2240 896 2 O 4 2 1 1 1 F px 3.937 -1 -1 -2 5 + 2241 897 1 Mg 1 3 0 0 1 F s 6.620 0 0 -1 1 + 2242 898 2 O 1 2 0 0 1 F s 3.305 0 0 -1 2 + 2243 898 2 O 2 2 1 -1 1 F py 3.937 0 0 -1 3 + 2244 898 2 O 3 2 1 0 1 F pz 3.937 0 0 -1 4 + 2245 898 2 O 4 2 1 1 1 F px 3.937 0 0 -1 5 + 2246 899 1 Mg 1 3 0 0 1 F s 6.620 1 0 -1 1 + 2247 900 2 O 1 2 0 0 1 F s 3.305 1 0 -1 2 + 2248 900 2 O 2 2 1 -1 1 F py 3.937 1 0 -1 3 + 2249 900 2 O 3 2 1 0 1 F pz 3.937 1 0 -1 4 + 2250 900 2 O 4 2 1 1 1 F px 3.937 1 0 -1 5 + 2251 901 1 Mg 1 3 0 0 1 F s 6.620 2 0 -1 1 + 2252 902 2 O 1 2 0 0 1 F s 3.305 2 0 -1 2 + 2253 902 2 O 2 2 1 -1 1 F py 3.937 2 0 -1 3 + 2254 902 2 O 3 2 1 0 1 F pz 3.937 2 0 -1 4 + 2255 902 2 O 4 2 1 1 1 F px 3.937 2 0 -1 5 + 2256 903 1 Mg 1 3 0 0 1 F s 6.620 3 0 -1 1 + 2257 904 2 O 1 2 0 0 1 F s 3.305 3 0 -1 2 + 2258 904 2 O 2 2 1 -1 1 F py 3.937 3 0 -1 3 + 2259 904 2 O 3 2 1 0 1 F pz 3.937 3 0 -1 4 + 2260 904 2 O 4 2 1 1 1 F px 3.937 3 0 -1 5 + 2261 905 1 Mg 1 3 0 0 1 F s 6.620 4 0 -1 1 + 2262 906 2 O 1 2 0 0 1 F s 3.305 4 0 -1 2 + 2263 906 2 O 2 2 1 -1 1 F py 3.937 4 0 -1 3 + 2264 906 2 O 3 2 1 0 1 F pz 3.937 4 0 -1 4 + 2265 906 2 O 4 2 1 1 1 F px 3.937 4 0 -1 5 + 2266 907 1 Mg 1 3 0 0 1 F s 6.620 -3 0 -1 1 + 2267 908 2 O 1 2 0 0 1 F s 3.305 -3 0 -1 2 + 2268 908 2 O 2 2 1 -1 1 F py 3.937 -3 0 -1 3 + 2269 908 2 O 3 2 1 0 1 F pz 3.937 -3 0 -1 4 + 2270 908 2 O 4 2 1 1 1 F px 3.937 -3 0 -1 5 + 2271 909 1 Mg 1 3 0 0 1 F s 6.620 -2 0 -1 1 + 2272 910 2 O 1 2 0 0 1 F s 3.305 -2 0 -1 2 + 2273 910 2 O 2 2 1 -1 1 F py 3.937 -2 0 -1 3 + 2274 910 2 O 3 2 1 0 1 F pz 3.937 -2 0 -1 4 + 2275 910 2 O 4 2 1 1 1 F px 3.937 -2 0 -1 5 + 2276 911 1 Mg 1 3 0 0 1 F s 6.620 -1 0 -1 1 + 2277 912 2 O 1 2 0 0 1 F s 3.305 -1 0 -1 2 + 2278 912 2 O 2 2 1 -1 1 F py 3.937 -1 0 -1 3 + 2279 912 2 O 3 2 1 0 1 F pz 3.937 -1 0 -1 4 + 2280 912 2 O 4 2 1 1 1 F px 3.937 -1 0 -1 5 + 2281 913 1 Mg 1 3 0 0 1 F s 6.620 0 1 -1 1 + 2282 914 2 O 1 2 0 0 1 F s 3.305 0 1 -1 2 + 2283 914 2 O 2 2 1 -1 1 F py 3.937 0 1 -1 3 + 2284 914 2 O 3 2 1 0 1 F pz 3.937 0 1 -1 4 + 2285 914 2 O 4 2 1 1 1 F px 3.937 0 1 -1 5 + 2286 915 1 Mg 1 3 0 0 1 F s 6.620 1 1 -1 1 + 2287 916 2 O 1 2 0 0 1 F s 3.305 1 1 -1 2 + 2288 916 2 O 2 2 1 -1 1 F py 3.937 1 1 -1 3 + 2289 916 2 O 3 2 1 0 1 F pz 3.937 1 1 -1 4 + 2290 916 2 O 4 2 1 1 1 F px 3.937 1 1 -1 5 + 2291 917 1 Mg 1 3 0 0 1 F s 6.620 2 1 -1 1 + 2292 918 2 O 1 2 0 0 1 F s 3.305 2 1 -1 2 + 2293 918 2 O 2 2 1 -1 1 F py 3.937 2 1 -1 3 + 2294 918 2 O 3 2 1 0 1 F pz 3.937 2 1 -1 4 + 2295 918 2 O 4 2 1 1 1 F px 3.937 2 1 -1 5 + 2296 919 1 Mg 1 3 0 0 1 F s 6.620 3 1 -1 1 + 2297 920 2 O 1 2 0 0 1 F s 3.305 3 1 -1 2 + 2298 920 2 O 2 2 1 -1 1 F py 3.937 3 1 -1 3 + 2299 920 2 O 3 2 1 0 1 F pz 3.937 3 1 -1 4 + 2300 920 2 O 4 2 1 1 1 F px 3.937 3 1 -1 5 + 2301 921 1 Mg 1 3 0 0 1 F s 6.620 4 1 -1 1 + 2302 922 2 O 1 2 0 0 1 F s 3.305 4 1 -1 2 + 2303 922 2 O 2 2 1 -1 1 F py 3.937 4 1 -1 3 + 2304 922 2 O 3 2 1 0 1 F pz 3.937 4 1 -1 4 + 2305 922 2 O 4 2 1 1 1 F px 3.937 4 1 -1 5 + 2306 923 1 Mg 1 3 0 0 1 F s 6.620 -3 1 -1 1 + 2307 924 2 O 1 2 0 0 1 F s 3.305 -3 1 -1 2 + 2308 924 2 O 2 2 1 -1 1 F py 3.937 -3 1 -1 3 + 2309 924 2 O 3 2 1 0 1 F pz 3.937 -3 1 -1 4 + 2310 924 2 O 4 2 1 1 1 F px 3.937 -3 1 -1 5 + 2311 925 1 Mg 1 3 0 0 1 F s 6.620 -2 1 -1 1 + 2312 926 2 O 1 2 0 0 1 F s 3.305 -2 1 -1 2 + 2313 926 2 O 2 2 1 -1 1 F py 3.937 -2 1 -1 3 + 2314 926 2 O 3 2 1 0 1 F pz 3.937 -2 1 -1 4 + 2315 926 2 O 4 2 1 1 1 F px 3.937 -2 1 -1 5 + 2316 927 1 Mg 1 3 0 0 1 F s 6.620 -1 1 -1 1 + 2317 928 2 O 1 2 0 0 1 F s 3.305 -1 1 -1 2 + 2318 928 2 O 2 2 1 -1 1 F py 3.937 -1 1 -1 3 + 2319 928 2 O 3 2 1 0 1 F pz 3.937 -1 1 -1 4 + 2320 928 2 O 4 2 1 1 1 F px 3.937 -1 1 -1 5 + 2321 929 1 Mg 1 3 0 0 1 F s 6.620 0 2 -1 1 + 2322 930 2 O 1 2 0 0 1 F s 3.305 0 2 -1 2 + 2323 930 2 O 2 2 1 -1 1 F py 3.937 0 2 -1 3 + 2324 930 2 O 3 2 1 0 1 F pz 3.937 0 2 -1 4 + 2325 930 2 O 4 2 1 1 1 F px 3.937 0 2 -1 5 + 2326 931 1 Mg 1 3 0 0 1 F s 6.620 1 2 -1 1 + 2327 932 2 O 1 2 0 0 1 F s 3.305 1 2 -1 2 + 2328 932 2 O 2 2 1 -1 1 F py 3.937 1 2 -1 3 + 2329 932 2 O 3 2 1 0 1 F pz 3.937 1 2 -1 4 + 2330 932 2 O 4 2 1 1 1 F px 3.937 1 2 -1 5 + 2331 933 1 Mg 1 3 0 0 1 F s 6.620 2 2 -1 1 + 2332 934 2 O 1 2 0 0 1 F s 3.305 2 2 -1 2 + 2333 934 2 O 2 2 1 -1 1 F py 3.937 2 2 -1 3 + 2334 934 2 O 3 2 1 0 1 F pz 3.937 2 2 -1 4 + 2335 934 2 O 4 2 1 1 1 F px 3.937 2 2 -1 5 + 2336 935 1 Mg 1 3 0 0 1 F s 6.620 3 2 -1 1 + 2337 936 2 O 1 2 0 0 1 F s 3.305 3 2 -1 2 + 2338 936 2 O 2 2 1 -1 1 F py 3.937 3 2 -1 3 + 2339 936 2 O 3 2 1 0 1 F pz 3.937 3 2 -1 4 + 2340 936 2 O 4 2 1 1 1 F px 3.937 3 2 -1 5 + 2341 937 1 Mg 1 3 0 0 1 F s 6.620 4 2 -1 1 + 2342 938 2 O 1 2 0 0 1 F s 3.305 4 2 -1 2 + 2343 938 2 O 2 2 1 -1 1 F py 3.937 4 2 -1 3 + 2344 938 2 O 3 2 1 0 1 F pz 3.937 4 2 -1 4 + 2345 938 2 O 4 2 1 1 1 F px 3.937 4 2 -1 5 + 2346 939 1 Mg 1 3 0 0 1 F s 6.620 -3 2 -1 1 + 2347 940 2 O 1 2 0 0 1 F s 3.305 -3 2 -1 2 + 2348 940 2 O 2 2 1 -1 1 F py 3.937 -3 2 -1 3 + 2349 940 2 O 3 2 1 0 1 F pz 3.937 -3 2 -1 4 + 2350 940 2 O 4 2 1 1 1 F px 3.937 -3 2 -1 5 + 2351 941 1 Mg 1 3 0 0 1 F s 6.620 -2 2 -1 1 + 2352 942 2 O 1 2 0 0 1 F s 3.305 -2 2 -1 2 + 2353 942 2 O 2 2 1 -1 1 F py 3.937 -2 2 -1 3 + 2354 942 2 O 3 2 1 0 1 F pz 3.937 -2 2 -1 4 + 2355 942 2 O 4 2 1 1 1 F px 3.937 -2 2 -1 5 + 2356 943 1 Mg 1 3 0 0 1 F s 6.620 -1 2 -1 1 + 2357 944 2 O 1 2 0 0 1 F s 3.305 -1 2 -1 2 + 2358 944 2 O 2 2 1 -1 1 F py 3.937 -1 2 -1 3 + 2359 944 2 O 3 2 1 0 1 F pz 3.937 -1 2 -1 4 + 2360 944 2 O 4 2 1 1 1 F px 3.937 -1 2 -1 5 + 2361 945 1 Mg 1 3 0 0 1 F s 6.620 0 3 -1 1 + 2362 946 2 O 1 2 0 0 1 F s 3.305 0 3 -1 2 + 2363 946 2 O 2 2 1 -1 1 F py 3.937 0 3 -1 3 + 2364 946 2 O 3 2 1 0 1 F pz 3.937 0 3 -1 4 + 2365 946 2 O 4 2 1 1 1 F px 3.937 0 3 -1 5 + 2366 947 1 Mg 1 3 0 0 1 F s 6.620 1 3 -1 1 + 2367 948 2 O 1 2 0 0 1 F s 3.305 1 3 -1 2 + 2368 948 2 O 2 2 1 -1 1 F py 3.937 1 3 -1 3 + 2369 948 2 O 3 2 1 0 1 F pz 3.937 1 3 -1 4 + 2370 948 2 O 4 2 1 1 1 F px 3.937 1 3 -1 5 + 2371 949 1 Mg 1 3 0 0 1 F s 6.620 2 3 -1 1 + 2372 950 2 O 1 2 0 0 1 F s 3.305 2 3 -1 2 + 2373 950 2 O 2 2 1 -1 1 F py 3.937 2 3 -1 3 + 2374 950 2 O 3 2 1 0 1 F pz 3.937 2 3 -1 4 + 2375 950 2 O 4 2 1 1 1 F px 3.937 2 3 -1 5 + 2376 951 1 Mg 1 3 0 0 1 F s 6.620 3 3 -1 1 + 2377 952 2 O 1 2 0 0 1 F s 3.305 3 3 -1 2 + 2378 952 2 O 2 2 1 -1 1 F py 3.937 3 3 -1 3 + 2379 952 2 O 3 2 1 0 1 F pz 3.937 3 3 -1 4 + 2380 952 2 O 4 2 1 1 1 F px 3.937 3 3 -1 5 + 2381 953 1 Mg 1 3 0 0 1 F s 6.620 4 3 -1 1 + 2382 954 2 O 1 2 0 0 1 F s 3.305 4 3 -1 2 + 2383 954 2 O 2 2 1 -1 1 F py 3.937 4 3 -1 3 + 2384 954 2 O 3 2 1 0 1 F pz 3.937 4 3 -1 4 + 2385 954 2 O 4 2 1 1 1 F px 3.937 4 3 -1 5 + 2386 955 1 Mg 1 3 0 0 1 F s 6.620 -3 3 -1 1 + 2387 956 2 O 1 2 0 0 1 F s 3.305 -3 3 -1 2 + 2388 956 2 O 2 2 1 -1 1 F py 3.937 -3 3 -1 3 + 2389 956 2 O 3 2 1 0 1 F pz 3.937 -3 3 -1 4 + 2390 956 2 O 4 2 1 1 1 F px 3.937 -3 3 -1 5 + 2391 957 1 Mg 1 3 0 0 1 F s 6.620 -2 3 -1 1 + 2392 958 2 O 1 2 0 0 1 F s 3.305 -2 3 -1 2 + 2393 958 2 O 2 2 1 -1 1 F py 3.937 -2 3 -1 3 + 2394 958 2 O 3 2 1 0 1 F pz 3.937 -2 3 -1 4 + 2395 958 2 O 4 2 1 1 1 F px 3.937 -2 3 -1 5 + 2396 959 1 Mg 1 3 0 0 1 F s 6.620 -1 3 -1 1 + 2397 960 2 O 1 2 0 0 1 F s 3.305 -1 3 -1 2 + 2398 960 2 O 2 2 1 -1 1 F py 3.937 -1 3 -1 3 + 2399 960 2 O 3 2 1 0 1 F pz 3.937 -1 3 -1 4 + 2400 960 2 O 4 2 1 1 1 F px 3.937 -1 3 -1 5 + 2401 961 1 Mg 1 3 0 0 1 F s 6.620 0 4 -1 1 + 2402 962 2 O 1 2 0 0 1 F s 3.305 0 4 -1 2 + 2403 962 2 O 2 2 1 -1 1 F py 3.937 0 4 -1 3 + 2404 962 2 O 3 2 1 0 1 F pz 3.937 0 4 -1 4 + 2405 962 2 O 4 2 1 1 1 F px 3.937 0 4 -1 5 + 2406 963 1 Mg 1 3 0 0 1 F s 6.620 1 4 -1 1 + 2407 964 2 O 1 2 0 0 1 F s 3.305 1 4 -1 2 + 2408 964 2 O 2 2 1 -1 1 F py 3.937 1 4 -1 3 + 2409 964 2 O 3 2 1 0 1 F pz 3.937 1 4 -1 4 + 2410 964 2 O 4 2 1 1 1 F px 3.937 1 4 -1 5 + 2411 965 1 Mg 1 3 0 0 1 F s 6.620 2 4 -1 1 + 2412 966 2 O 1 2 0 0 1 F s 3.305 2 4 -1 2 + 2413 966 2 O 2 2 1 -1 1 F py 3.937 2 4 -1 3 + 2414 966 2 O 3 2 1 0 1 F pz 3.937 2 4 -1 4 + 2415 966 2 O 4 2 1 1 1 F px 3.937 2 4 -1 5 + 2416 967 1 Mg 1 3 0 0 1 F s 6.620 3 4 -1 1 + 2417 968 2 O 1 2 0 0 1 F s 3.305 3 4 -1 2 + 2418 968 2 O 2 2 1 -1 1 F py 3.937 3 4 -1 3 + 2419 968 2 O 3 2 1 0 1 F pz 3.937 3 4 -1 4 + 2420 968 2 O 4 2 1 1 1 F px 3.937 3 4 -1 5 + 2421 969 1 Mg 1 3 0 0 1 F s 6.620 4 4 -1 1 + 2422 970 2 O 1 2 0 0 1 F s 3.305 4 4 -1 2 + 2423 970 2 O 2 2 1 -1 1 F py 3.937 4 4 -1 3 + 2424 970 2 O 3 2 1 0 1 F pz 3.937 4 4 -1 4 + 2425 970 2 O 4 2 1 1 1 F px 3.937 4 4 -1 5 + 2426 971 1 Mg 1 3 0 0 1 F s 6.620 -3 4 -1 1 + 2427 972 2 O 1 2 0 0 1 F s 3.305 -3 4 -1 2 + 2428 972 2 O 2 2 1 -1 1 F py 3.937 -3 4 -1 3 + 2429 972 2 O 3 2 1 0 1 F pz 3.937 -3 4 -1 4 + 2430 972 2 O 4 2 1 1 1 F px 3.937 -3 4 -1 5 + 2431 973 1 Mg 1 3 0 0 1 F s 6.620 -2 4 -1 1 + 2432 974 2 O 1 2 0 0 1 F s 3.305 -2 4 -1 2 + 2433 974 2 O 2 2 1 -1 1 F py 3.937 -2 4 -1 3 + 2434 974 2 O 3 2 1 0 1 F pz 3.937 -2 4 -1 4 + 2435 974 2 O 4 2 1 1 1 F px 3.937 -2 4 -1 5 + 2436 975 1 Mg 1 3 0 0 1 F s 6.620 -1 4 -1 1 + 2437 976 2 O 1 2 0 0 1 F s 3.305 -1 4 -1 2 + 2438 976 2 O 2 2 1 -1 1 F py 3.937 -1 4 -1 3 + 2439 976 2 O 3 2 1 0 1 F pz 3.937 -1 4 -1 4 + 2440 976 2 O 4 2 1 1 1 F px 3.937 -1 4 -1 5 + 2441 977 1 Mg 1 3 0 0 1 F s 6.620 0 -3 -1 1 + 2442 978 2 O 1 2 0 0 1 F s 3.305 0 -3 -1 2 + 2443 978 2 O 2 2 1 -1 1 F py 3.937 0 -3 -1 3 + 2444 978 2 O 3 2 1 0 1 F pz 3.937 0 -3 -1 4 + 2445 978 2 O 4 2 1 1 1 F px 3.937 0 -3 -1 5 + 2446 979 1 Mg 1 3 0 0 1 F s 6.620 1 -3 -1 1 + 2447 980 2 O 1 2 0 0 1 F s 3.305 1 -3 -1 2 + 2448 980 2 O 2 2 1 -1 1 F py 3.937 1 -3 -1 3 + 2449 980 2 O 3 2 1 0 1 F pz 3.937 1 -3 -1 4 + 2450 980 2 O 4 2 1 1 1 F px 3.937 1 -3 -1 5 + 2451 981 1 Mg 1 3 0 0 1 F s 6.620 2 -3 -1 1 + 2452 982 2 O 1 2 0 0 1 F s 3.305 2 -3 -1 2 + 2453 982 2 O 2 2 1 -1 1 F py 3.937 2 -3 -1 3 + 2454 982 2 O 3 2 1 0 1 F pz 3.937 2 -3 -1 4 + 2455 982 2 O 4 2 1 1 1 F px 3.937 2 -3 -1 5 + 2456 983 1 Mg 1 3 0 0 1 F s 6.620 3 -3 -1 1 + 2457 984 2 O 1 2 0 0 1 F s 3.305 3 -3 -1 2 + 2458 984 2 O 2 2 1 -1 1 F py 3.937 3 -3 -1 3 + 2459 984 2 O 3 2 1 0 1 F pz 3.937 3 -3 -1 4 + 2460 984 2 O 4 2 1 1 1 F px 3.937 3 -3 -1 5 + 2461 985 1 Mg 1 3 0 0 1 F s 6.620 4 -3 -1 1 + 2462 986 2 O 1 2 0 0 1 F s 3.305 4 -3 -1 2 + 2463 986 2 O 2 2 1 -1 1 F py 3.937 4 -3 -1 3 + 2464 986 2 O 3 2 1 0 1 F pz 3.937 4 -3 -1 4 + 2465 986 2 O 4 2 1 1 1 F px 3.937 4 -3 -1 5 + 2466 987 1 Mg 1 3 0 0 1 F s 6.620 -3 -3 -1 1 + 2467 988 2 O 1 2 0 0 1 F s 3.305 -3 -3 -1 2 + 2468 988 2 O 2 2 1 -1 1 F py 3.937 -3 -3 -1 3 + 2469 988 2 O 3 2 1 0 1 F pz 3.937 -3 -3 -1 4 + 2470 988 2 O 4 2 1 1 1 F px 3.937 -3 -3 -1 5 + 2471 989 1 Mg 1 3 0 0 1 F s 6.620 -2 -3 -1 1 + 2472 990 2 O 1 2 0 0 1 F s 3.305 -2 -3 -1 2 + 2473 990 2 O 2 2 1 -1 1 F py 3.937 -2 -3 -1 3 + 2474 990 2 O 3 2 1 0 1 F pz 3.937 -2 -3 -1 4 + 2475 990 2 O 4 2 1 1 1 F px 3.937 -2 -3 -1 5 + 2476 991 1 Mg 1 3 0 0 1 F s 6.620 -1 -3 -1 1 + 2477 992 2 O 1 2 0 0 1 F s 3.305 -1 -3 -1 2 + 2478 992 2 O 2 2 1 -1 1 F py 3.937 -1 -3 -1 3 + 2479 992 2 O 3 2 1 0 1 F pz 3.937 -1 -3 -1 4 + 2480 992 2 O 4 2 1 1 1 F px 3.937 -1 -3 -1 5 + 2481 993 1 Mg 1 3 0 0 1 F s 6.620 0 -2 -1 1 + 2482 994 2 O 1 2 0 0 1 F s 3.305 0 -2 -1 2 + 2483 994 2 O 2 2 1 -1 1 F py 3.937 0 -2 -1 3 + 2484 994 2 O 3 2 1 0 1 F pz 3.937 0 -2 -1 4 + 2485 994 2 O 4 2 1 1 1 F px 3.937 0 -2 -1 5 + 2486 995 1 Mg 1 3 0 0 1 F s 6.620 1 -2 -1 1 + 2487 996 2 O 1 2 0 0 1 F s 3.305 1 -2 -1 2 + 2488 996 2 O 2 2 1 -1 1 F py 3.937 1 -2 -1 3 + 2489 996 2 O 3 2 1 0 1 F pz 3.937 1 -2 -1 4 + 2490 996 2 O 4 2 1 1 1 F px 3.937 1 -2 -1 5 + 2491 997 1 Mg 1 3 0 0 1 F s 6.620 2 -2 -1 1 + 2492 998 2 O 1 2 0 0 1 F s 3.305 2 -2 -1 2 + 2493 998 2 O 2 2 1 -1 1 F py 3.937 2 -2 -1 3 + 2494 998 2 O 3 2 1 0 1 F pz 3.937 2 -2 -1 4 + 2495 998 2 O 4 2 1 1 1 F px 3.937 2 -2 -1 5 + 2496 999 1 Mg 1 3 0 0 1 F s 6.620 3 -2 -1 1 + 2497 1000 2 O 1 2 0 0 1 F s 3.305 3 -2 -1 2 + 2498 1000 2 O 2 2 1 -1 1 F py 3.937 3 -2 -1 3 + 2499 1000 2 O 3 2 1 0 1 F pz 3.937 3 -2 -1 4 + 2500 1000 2 O 4 2 1 1 1 F px 3.937 3 -2 -1 5 + 2501 1001 1 Mg 1 3 0 0 1 F s 6.620 4 -2 -1 1 + 2502 1002 2 O 1 2 0 0 1 F s 3.305 4 -2 -1 2 + 2503 1002 2 O 2 2 1 -1 1 F py 3.937 4 -2 -1 3 + 2504 1002 2 O 3 2 1 0 1 F pz 3.937 4 -2 -1 4 + 2505 1002 2 O 4 2 1 1 1 F px 3.937 4 -2 -1 5 + 2506 1003 1 Mg 1 3 0 0 1 F s 6.620 -3 -2 -1 1 + 2507 1004 2 O 1 2 0 0 1 F s 3.305 -3 -2 -1 2 + 2508 1004 2 O 2 2 1 -1 1 F py 3.937 -3 -2 -1 3 + 2509 1004 2 O 3 2 1 0 1 F pz 3.937 -3 -2 -1 4 + 2510 1004 2 O 4 2 1 1 1 F px 3.937 -3 -2 -1 5 + 2511 1005 1 Mg 1 3 0 0 1 F s 6.620 -2 -2 -1 1 + 2512 1006 2 O 1 2 0 0 1 F s 3.305 -2 -2 -1 2 + 2513 1006 2 O 2 2 1 -1 1 F py 3.937 -2 -2 -1 3 + 2514 1006 2 O 3 2 1 0 1 F pz 3.937 -2 -2 -1 4 + 2515 1006 2 O 4 2 1 1 1 F px 3.937 -2 -2 -1 5 + 2516 1007 1 Mg 1 3 0 0 1 F s 6.620 -1 -2 -1 1 + 2517 1008 2 O 1 2 0 0 1 F s 3.305 -1 -2 -1 2 + 2518 1008 2 O 2 2 1 -1 1 F py 3.937 -1 -2 -1 3 + 2519 1008 2 O 3 2 1 0 1 F pz 3.937 -1 -2 -1 4 + 2520 1008 2 O 4 2 1 1 1 F px 3.937 -1 -2 -1 5 + 2521 1009 1 Mg 1 3 0 0 1 F s 6.620 0 -1 -1 1 + 2522 1010 2 O 1 2 0 0 1 F s 3.305 0 -1 -1 2 + 2523 1010 2 O 2 2 1 -1 1 F py 3.937 0 -1 -1 3 + 2524 1010 2 O 3 2 1 0 1 F pz 3.937 0 -1 -1 4 + 2525 1010 2 O 4 2 1 1 1 F px 3.937 0 -1 -1 5 + 2526 1011 1 Mg 1 3 0 0 1 F s 6.620 1 -1 -1 1 + 2527 1012 2 O 1 2 0 0 1 F s 3.305 1 -1 -1 2 + 2528 1012 2 O 2 2 1 -1 1 F py 3.937 1 -1 -1 3 + 2529 1012 2 O 3 2 1 0 1 F pz 3.937 1 -1 -1 4 + 2530 1012 2 O 4 2 1 1 1 F px 3.937 1 -1 -1 5 + 2531 1013 1 Mg 1 3 0 0 1 F s 6.620 2 -1 -1 1 + 2532 1014 2 O 1 2 0 0 1 F s 3.305 2 -1 -1 2 + 2533 1014 2 O 2 2 1 -1 1 F py 3.937 2 -1 -1 3 + 2534 1014 2 O 3 2 1 0 1 F pz 3.937 2 -1 -1 4 + 2535 1014 2 O 4 2 1 1 1 F px 3.937 2 -1 -1 5 + 2536 1015 1 Mg 1 3 0 0 1 F s 6.620 3 -1 -1 1 + 2537 1016 2 O 1 2 0 0 1 F s 3.305 3 -1 -1 2 + 2538 1016 2 O 2 2 1 -1 1 F py 3.937 3 -1 -1 3 + 2539 1016 2 O 3 2 1 0 1 F pz 3.937 3 -1 -1 4 + 2540 1016 2 O 4 2 1 1 1 F px 3.937 3 -1 -1 5 + 2541 1017 1 Mg 1 3 0 0 1 F s 6.620 4 -1 -1 1 + 2542 1018 2 O 1 2 0 0 1 F s 3.305 4 -1 -1 2 + 2543 1018 2 O 2 2 1 -1 1 F py 3.937 4 -1 -1 3 + 2544 1018 2 O 3 2 1 0 1 F pz 3.937 4 -1 -1 4 + 2545 1018 2 O 4 2 1 1 1 F px 3.937 4 -1 -1 5 + 2546 1019 1 Mg 1 3 0 0 1 F s 6.620 -3 -1 -1 1 + 2547 1020 2 O 1 2 0 0 1 F s 3.305 -3 -1 -1 2 + 2548 1020 2 O 2 2 1 -1 1 F py 3.937 -3 -1 -1 3 + 2549 1020 2 O 3 2 1 0 1 F pz 3.937 -3 -1 -1 4 + 2550 1020 2 O 4 2 1 1 1 F px 3.937 -3 -1 -1 5 + 2551 1021 1 Mg 1 3 0 0 1 F s 6.620 -2 -1 -1 1 + 2552 1022 2 O 1 2 0 0 1 F s 3.305 -2 -1 -1 2 + 2553 1022 2 O 2 2 1 -1 1 F py 3.937 -2 -1 -1 3 + 2554 1022 2 O 3 2 1 0 1 F pz 3.937 -2 -1 -1 4 + 2555 1022 2 O 4 2 1 1 1 F px 3.937 -2 -1 -1 5 + 2556 1023 1 Mg 1 3 0 0 1 F s 6.620 -1 -1 -1 1 + 2557 1024 2 O 1 2 0 0 1 F s 3.305 -1 -1 -1 2 + 2558 1024 2 O 2 2 1 -1 1 F py 3.937 -1 -1 -1 3 + 2559 1024 2 O 3 2 1 0 1 F pz 3.937 -1 -1 -1 4 + 2560 1024 2 O 4 2 1 1 1 F px 3.937 -1 -1 -1 5 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/parser/parser-siesta/MgO/MgO.PLD b/parser/parser-siesta/MgO/MgO.PLD new file mode 100644 index 0000000000000000000000000000000000000000..28aa5f2605bfe03ea600b2a452ceaec8be586b98 Binary files /dev/null and b/parser/parser-siesta/MgO/MgO.PLD differ diff --git a/parser/parser-siesta/MgO/MgO.RHO b/parser/parser-siesta/MgO/MgO.RHO new file mode 100644 index 0000000000000000000000000000000000000000..5713e2bc4bc517d7caf7ea1c0fa7b1bb419a95ea Binary files /dev/null and b/parser/parser-siesta/MgO/MgO.RHO differ diff --git a/parser/parser-siesta/MgO/MgO.STRUCT_OUT b/parser/parser-siesta/MgO/MgO.STRUCT_OUT new file mode 100644 index 0000000000000000000000000000000000000000..4665f1641bc9cd20661f67701aecbabadba9fd47 --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.STRUCT_OUT @@ -0,0 +1,6 @@ + 0.000000000 2.050000000 2.050000000 + 2.050000000 0.000000000 2.050000000 + 2.050000000 2.050000000 0.000000000 + 2 + 1 12 0.000000000 0.000000000 0.000000000 + 2 8 0.500000000 0.500000000 0.500000000 diff --git a/parser/parser-siesta/MgO/MgO.XV b/parser/parser-siesta/MgO/MgO.XV new file mode 100644 index 0000000000000000000000000000000000000000..a5fba923e1eb6c364ce5c6deba01817c6c717a9a --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.XV @@ -0,0 +1,6 @@ + 0.000000000 3.873940099 3.873940099 0.000000000 0.000000000 0.000000000 + 3.873940099 0.000000000 3.873940099 0.000000000 0.000000000 0.000000000 + 3.873940099 3.873940099 0.000000000 0.000000000 0.000000000 0.000000000 + 2 + 1 12 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 2 8 3.873940099 3.873940099 3.873940099 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/MgO/MgO.alloc b/parser/parser-siesta/MgO/MgO.alloc new file mode 100644 index 0000000000000000000000000000000000000000..e25ebf9bab8fdd5b2ca919bfe1a914479f623fde --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.alloc @@ -0,0 +1,29 @@ + + +Allocation summary at 2016/07/07 08:44:56.151 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 0 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2016/07/07 08:44:56.152 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 1 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: diff --git a/parser/parser-siesta/MgO/MgO.fdf b/parser/parser-siesta/MgO/MgO.fdf new file mode 100644 index 0000000000000000000000000000000000000000..4e9d3da3140b3701ed00f28ebc16652301ab59d8 --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.fdf @@ -0,0 +1,85 @@ +# FDF file for bulk MgO + +# General System descriptors + +SystemName Magnesium Oxide Crystal # Descriptive name of the system +SystemLabel MgO # Short name for naming files + +NumberOfAtoms 2 # Number of atoms +NumberOfSpecies 2 # Number of species + +%block Chemical_Species_Label + 1 12 Mg + 2 8 O +%endblock Chemical_Species_Label + +PAO.BasisSize SZ + +# Lattice, coordinates, k-sampling + +AtomicCoordinatesFormat ScaledCartesian # Format for coordinates +AtomicCoorFormatOut Ang + +%block AtomicCoordinatesAndAtomicSpecies + .000 .000 .000 1 + .500 .500 .500 2 +%endblock AtomicCoordinatesAndAtomicSpecies + +LatticeConstant 4.10 Ang + +%block LatticeVectors + 0.000 0.500 0.500 + 0.500 0.000 0.500 + 0.500 0.500 0.000 +%endblock LatticeVectors + +kgrid_cutoff 7. Ang + +# DFT, Grid, SCF + +XC.functional LDA # Exchange-correlation functional type +XC.authors CA # Particular parametrization of xc func +SpinPolarized .false. # Spin unpolarized calculation +MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid +MaxSCFIterations 100 # Maximum number of SCF iterations per step +DM.MixingWeight 0.3 # New DM amount for next SCF cycle +DM.Tolerance 1.d-4 # Tolerance in maximum difference + # between input and output DM +DM.NumberPulay 3 # Number of SCF steps between pulay mixing + +# Eigenvalue problem: order-N or diagonalization + +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 5 K # Temp. for Fermi smearing + +# Molecular dynamics and relaxations + +MD.TypeOfRun cg # Type of dynamics: + +# Output options + +WriteCoorInitial +WriteCoorStep +WriteForces +WriteKpoints .false. +WriteEigenvalues .false. +WriteKbands .false. +WriteBands .false. +WriteMullikenPop 1 # Write Mulliken Population Analysis +WriteCoorXmol .false. +WriteMDCoorXmol .false. +WriteMDhistory .false. +WriteCoorXmol .false. + +# Options for saving/reading information + +DM.UseSaveDM # Use DM Continuation files +MD.UseSaveXV .false. # Use stored positions and velocities +MD.UseSaveCG .false. # Use stored positions and velocities +SaveRho # Write valence pseudocharge at the mesh +SaveDeltaRho # Write RHOscf-RHOatm at the mesh +SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh +SaveTotalPotential .false. # Write the total pot. at the mesh +WriteSiestaDim .false. # Write minimum dim to siesta.h and stop +WriteDenchar # Write information for DENCHAR + diff --git a/parser/parser-siesta/MgO/MgO.sh b/parser/parser-siesta/MgO/MgO.sh new file mode 100644 index 0000000000000000000000000000000000000000..568c8ed36d535b4f0b2b5ce3d1852e58584d61d7 --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.sh @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --time=30:00 +#SBATCH --ntasks=2 +#SBATCH -p debug +#SBATCH --output=out.log +#SBATCH --error=err.out.log +#SBATCH --exclusive + +#load the environment + +ulimit -s unlimited +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export I_MPI_FABRICS=shm:dapl +module load intel/2016a + +srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < MgO.fdf > out \ No newline at end of file diff --git a/parser/parser-siesta/MgO/MgO.times b/parser/parser-siesta/MgO/MgO.times new file mode 100644 index 0000000000000000000000000000000000000000..a6628d8058d001f62df2f33b8be704c87f4ad749 --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.times @@ -0,0 +1,67 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 2.400 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 2.397 1.0000 0.975 +Setup 1 0.000 0.0000 0.624 0.2603 0.965 +IterGeom 1 0.000 0.0000 1.548 0.6458 0.975 +state_init 1 0.000 0.0000 0.127 0.0530 0.874 +hsparse 1 0.000 0.0000 0.003 0.0013 0.875 +overlap 1 0.000 0.0000 0.006 0.0025 0.929 +Setup_H0 1 0.000 0.0000 0.349 0.1456 0.999 +naefs 2 0.000 0.0000 0.001 0.0004 0.750 +kinefsm 2 0.000 0.0000 0.006 0.0025 0.917 +nlefsm 2 0.000 0.0000 0.144 0.0601 0.803 +DHSCF_Init 1 0.000 0.0000 0.248 0.1035 0.905 +DHSCF1 1 0.000 0.0000 0.047 0.0196 0.990 +INITMESH 3 0.000 0.0000 0.048 0.0200 0.500 +DHSCF2 1 0.000 0.0000 0.201 0.0839 0.881 +REMESH 1 0.000 0.0000 0.072 0.0300 0.674 +SPLOAD 2 0.000 0.0000 0.048 0.0200 0.500 +REORD 12 0.000 0.0000 0.001 0.0004 0.500 +PHION 1 0.000 0.0000 0.058 0.0242 0.992 +POISON 11 0.000 0.0000 0.019 0.0079 0.868 +fft 22 0.000 0.0000 0.017 0.0071 0.794 +IterSCF 8 0.000 0.0000 0.869 0.3625 0.987 +setup_H 8 0.000 0.0000 0.149 0.0622 0.987 +DHSCF 10 0.000 0.0000 0.466 0.1944 0.805 +DHSCF3 10 0.000 0.0000 0.387 0.1615 0.762 +rhoofd 10 0.000 0.0000 0.245 0.1022 0.641 +cellXC 10 0.000 0.0000 0.025 0.0104 0.981 +vmat 9 0.000 0.0000 0.065 0.0271 0.992 +compute_dm 8 0.000 0.0000 0.697 0.2908 0.991 +diagon 8 0.000 0.0000 0.587 0.2449 0.984 +c-eigval 504 0.000 0.0000 0.265 0.1106 0.994 +cdiag 1008 0.000 0.0000 0.586 0.2445 0.995 +cdiag1 1008 0.000 0.0000 0.019 0.0079 0.554 +cdiag2 1008 0.000 0.0000 0.025 0.0104 0.636 +cdiag3 1008 0.000 0.0000 0.466 0.1944 0.773 +cdiag4 1008 0.000 0.0000 0.062 0.0259 0.887 +c-eigvec 504 0.000 0.0000 0.321 0.1339 0.991 +MIXER 7 0.000 0.0000 0.008 0.0033 0.625 +WriteDM 8 0.000 0.0000 0.018 0.0075 0.806 +PostSCF 1 0.000 0.0000 0.200 0.0834 0.802 +DHSCF4 1 0.000 0.0000 0.079 0.0330 0.988 +dfscf 1 0.000 0.0000 0.035 0.0146 0.973 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/MgO/MgO.xml b/parser/parser-siesta/MgO/MgO.xml new file mode 100644 index 0000000000000000000000000000000000000000..739d81b8a4f35b5374210bf60fbecc4c4d3a2304 --- /dev/null +++ b/parser/parser-siesta/MgO/MgO.xml @@ -0,0 +1,829 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="MgO.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="e4684850-442f-11e6-7df6-195ed7bdbf7a"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="mpiifort"/> + <metadata name="siesta:Flags" content="mpiifort -O2"/> + <metadata name="siesta:StartTime" content="2016-07-07T08-44-53"/> + <metadata name="siesta:Mode" content="Parallel"/> + <metadata name="siesta:Nodes" content=" 2"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="Mg" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="O" x3="2.050000000000e0" y3="2.050000000000e0" z3="2.050000000000e0" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 3.873940099437e0 3.873940099437e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.873940099437e0 0.000000000000e0 3.873940099437e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">3.873940099437e0 3.873940099437e0 0.000000000000e0</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">bulk</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">Magnesium Oxide Crystal</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">MgO</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">2</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">2.000000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">100</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">3</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">3.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">3.166782114858e-5</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">Single-Point</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">63</scalar> + </property> + <kpoint coords="0.000000000000e0 0.000000000000e0 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polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.3051 + lambdas: 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.9372 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: -1.7424 +L=1 Nkbl=1 erefs:-0.67659 +L=2 Nkbl=1 erefs: 0.23862E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + O ca nrl nc + ATM3 6-APR-05 Troullier-Martins + 2s 2.00 r= 1.14/2p 4.00 r= 1.14/3d 0.00 r= 1.48/4f 0.00 r= 1.48/ +</pseudopotential_header> +</preamble> +O # Symbol +O # Label + 8 # Atomic number + 6.00000000000 # Valence charge + 16.0000000000 # Mass + 43.8888174161 # Self energy + 1 2 # Lmax for basis, no. of nl orbitals + 2 3 # Lmax for projectors, no. of nl KB projectors +# 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b/parser/parser-siesta/MgO/O.ion.xml @@ -0,0 +1,4151 @@ +<ion version="0.1"> +<symbol> O </symbol> +<label> O </label> +<z> 8 </z> +<valence> 6.00000000000 </valence> +<mass> 16.0000000000 </mass> +<self_energy> 43.8888174161 </self_energy> +<lmax_basis> 1 </lmax_basis> +<norbs_nl> 2 </norbs_nl> +<lmax_projs> 2 </lmax_projs> +<nprojs_nl> 3 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.3051 + lambdas: 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.9372 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: -1.7424 +L=1 Nkbl=1 erefs:-0.67659 +L=2 Nkbl=1 erefs: 0.23862E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + O ca nrl nc + ATM3 6-APR-05 Troullier-Martins + 2s 2.00 r= 1.14/2p 4.00 r= 1.14/3d 0.00 r= 1.48/4f 0.00 r= 1.48/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 2" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.662343354919E-02 </delta> +<cutoff> 3.30509334105 </cutoff> +<data> + 0.00000000000 1.29389410580 + 0.662343354919E-02 1.29389927737 + 0.132468670984E-01 1.29392972251 + 0.198703006476E-01 1.29398046723 + 0.264937341968E-01 1.29405151183 + 0.331171677459E-01 1.29414285715 + 0.397406012951E-01 1.29425450364 + 0.463640348443E-01 1.29438645065 + 0.529874683935E-01 1.29453869572 + 0.596109019427E-01 1.29471123368 + 0.662343354919E-01 1.29490405575 + 0.728577690411E-01 1.29511714835 + 0.794812025903E-01 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0.843904080637E-84 diff --git a/parser/parser-siesta/MgO/OCCS b/parser/parser-siesta/MgO/OCCS new file mode 100644 index 0000000000000000000000000000000000000000..1ee9475322c6fb9d666b22151c96c6ff7dc8173e --- /dev/null +++ b/parser/parser-siesta/MgO/OCCS @@ -0,0 +1,63 @@ + 1 1 0.01600000 4 + 2 1 0.01600000 4 + 3 1 0.01600000 4 + 4 1 0.01600000 4 + 5 1 0.01600000 4 + 6 1 0.01600000 4 + 7 1 0.01600000 4 + 8 1 0.01600000 4 + 9 1 0.01600000 4 + 10 1 0.01600000 4 + 11 1 0.01600000 4 + 12 1 0.01600000 4 + 13 1 0.00800000 4 + 14 1 0.01600000 4 + 15 1 0.01600000 4 + 16 1 0.01600000 4 + 17 1 0.01600000 4 + 18 1 0.01600000 4 + 19 1 0.01600000 4 + 20 1 0.01600000 4 + 21 1 0.01600000 4 + 22 1 0.01600000 4 + 23 1 0.01600000 4 + 24 1 0.01600000 4 + 25 1 0.01600000 4 + 26 1 0.01600000 4 + 27 1 0.01600000 4 + 28 1 0.01600000 4 + 29 1 0.01600000 4 + 30 1 0.01600000 4 + 31 1 0.01600000 4 + 32 1 0.01600000 4 + 33 1 0.01600000 4 + 34 1 0.01600000 4 + 35 1 0.01600000 4 + 36 1 0.01600000 4 + 37 1 0.01600000 4 + 38 1 0.01600000 4 + 39 1 0.01600000 4 + 40 1 0.01600000 4 + 41 1 0.01600000 4 + 42 1 0.01600000 4 + 43 1 0.01600000 4 + 44 1 0.01600000 4 + 45 1 0.01600000 4 + 46 1 0.01600000 4 + 47 1 0.01600000 4 + 48 1 0.01600000 4 + 49 1 0.01600000 4 + 50 1 0.01600000 4 + 51 1 0.01600000 4 + 52 1 0.01600000 4 + 53 1 0.01600000 4 + 54 1 0.01600000 4 + 55 1 0.01600000 4 + 56 1 0.01600000 4 + 57 1 0.01600000 4 + 58 1 0.01600000 4 + 59 1 0.01600000 4 + 60 1 0.01600000 4 + 61 1 0.01600000 4 + 62 1 0.01600000 4 + 63 1 0.01600000 4 diff --git a/parser/parser-siesta/MgO/TIMES b/parser/parser-siesta/MgO/TIMES new file mode 100644 index 0000000000000000000000000000000000000000..0757f68fc47d72a51bc5ab23e78c0a8e1efd7c0d --- /dev/null +++ b/parser/parser-siesta/MgO/TIMES @@ -0,0 +1,67 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 2.400 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 4.675 2.338 2.397 0.975 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 2.397 1.0000 0.975 +Setup 1 0.000 0.0000 0.624 0.2603 0.965 +IterGeom 1 0.000 0.0000 1.548 0.6458 0.975 +state_init 1 0.000 0.0000 0.127 0.0530 0.874 +hsparse 1 0.000 0.0000 0.003 0.0013 0.875 +overlap 1 0.000 0.0000 0.006 0.0025 0.929 +Setup_H0 1 0.000 0.0000 0.349 0.1456 0.999 +naefs 2 0.000 0.0000 0.001 0.0004 0.750 +kinefsm 2 0.000 0.0000 0.006 0.0025 0.917 +nlefsm 2 0.000 0.0000 0.144 0.0601 0.803 +DHSCF_Init 1 0.000 0.0000 0.248 0.1035 0.905 +DHSCF1 1 0.000 0.0000 0.047 0.0196 0.990 +INITMESH 3 0.000 0.0000 0.048 0.0200 0.500 +DHSCF2 1 0.000 0.0000 0.201 0.0839 0.881 +REMESH 1 0.000 0.0000 0.072 0.0300 0.674 +SPLOAD 2 0.000 0.0000 0.048 0.0200 0.500 +REORD 12 0.000 0.0000 0.001 0.0004 0.500 +PHION 1 0.000 0.0000 0.058 0.0242 0.992 +POISON 11 0.000 0.0000 0.019 0.0079 0.868 +fft 22 0.000 0.0000 0.017 0.0071 0.794 +IterSCF 8 0.000 0.0000 0.869 0.3625 0.987 +setup_H 8 0.000 0.0000 0.149 0.0622 0.987 +DHSCF 10 0.000 0.0000 0.466 0.1944 0.805 +DHSCF3 10 0.000 0.0000 0.387 0.1615 0.762 +rhoofd 10 0.000 0.0000 0.245 0.1022 0.641 +cellXC 10 0.000 0.0000 0.025 0.0104 0.981 +vmat 9 0.000 0.0000 0.065 0.0271 0.992 +compute_dm 8 0.000 0.0000 0.697 0.2908 0.991 +diagon 8 0.000 0.0000 0.587 0.2449 0.984 +c-eigval 504 0.000 0.0000 0.265 0.1106 0.994 +cdiag 1008 0.000 0.0000 0.586 0.2445 0.995 +cdiag1 1008 0.000 0.0000 0.019 0.0079 0.554 +cdiag2 1008 0.000 0.0000 0.025 0.0104 0.636 +cdiag3 1008 0.000 0.0000 0.466 0.1944 0.773 +cdiag4 1008 0.000 0.0000 0.062 0.0259 0.887 +c-eigvec 504 0.000 0.0000 0.321 0.1339 0.991 +MIXER 7 0.000 0.0000 0.008 0.0033 0.625 +WriteDM 8 0.000 0.0000 0.018 0.0075 0.806 +PostSCF 1 0.000 0.0000 0.200 0.0834 0.802 +DHSCF4 1 0.000 0.0000 0.079 0.0330 0.988 +dfscf 1 0.000 0.0000 0.035 0.0146 0.973 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/MgO/err.out.log b/parser/parser-siesta/MgO/err.out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/MgO/fdf-37522.log b/parser/parser-siesta/MgO/fdf-37522.log new file mode 100644 index 0000000000000000000000000000000000000000..9867bc50019d61644d0cad2ce291792c40b5c958 --- /dev/null +++ b/parser/parser-siesta/MgO/fdf-37522.log @@ -0,0 +1,299 @@ +SystemName Magnesium Oxide Crystal +SystemLabel MgO +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional LDA +xc.authors CA +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize SZ +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 2 +%block Chemical_species_label + 1 12 Mg + 2 8 O +%endblock Chemical_species_label +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +Vna.Filter F # default value +PCC.Filter F # default value +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +Vna.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 7.747880199 Bohr +# above item originally: LatticeConstant 4.100000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.000 0.500 0.500 + 0.500 0.000 0.500 + 0.500 0.500 0.000 +AtomicCoordinatesFormat ScaledCartesian +NumberOfAtoms 2 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + .000 .000 .000 1 + .500 .500 .500 2 +UseSaveData F # default value +MD.UseSaveXV F +MD.UseSaveZM F # default value +WriteCoorInitial T # label by itself +MD.TypeOfRun cg +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol F +SpinPolarized F +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar T # label by itself +WriteMullikenPop 1 +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 200.0000000 Ry +# above item originally: MeshCutoff 200.0000000 Ry +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 100 +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 3 +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.3000000000 +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-03 +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +UseSaveData F # default value +DM.UseSaveDM T # label by itself +NeglNonOverlapInt F # default value +SolutionMethod diagon +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.3166782115E-04 Ry +# above item originally: ElectronicTemperature 5.000000000 K +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F # default value +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg +MD.UseSaveCG F +Optim.Broyden F # default value +MD.NumCGsteps 0 # default value +MD.MaxCGDispl 0.2000000000 Bohr # default value +MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 2 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F +WriteForces T # label by itself +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F +WriteKbands F +WriteEigenvalues F +WriteCoorStep T # label by itself +WriteMDhistory F +WriteMDXmol F # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho T # label by itself +SaveDeltaRho T # label by itself +SaveRhoXC F # default value +SaveElectrostaticPotential F +SaveNeutralAtomPotential F # default value +SaveTotalPotential F +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 1 # default value +blocksize 3 # default value +NumberOfEigenStates 5 # default value +TimeReversalSymmetryForKpoints T # default value +kgrid_cutoff 13.22808814 Bohr +# above item originally: kgrid_cutoff 7.000000000 Ang +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat ScaledCartesian +AtomCoorFormatOut ScaledCartesian # default value +LatticeConstant 7.747880199 Bohr +# above item originally: LatticeConstant 4.100000000 Ang +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 7.747880199 Bohr +# above item originally: LatticeConstant 4.100000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.000 0.500 0.500 + 0.500 0.000 0.500 + 0.500 0.500 0.000 +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +Diag.ParallelOverK F # default value +LatticeConstant 7.747880199 Bohr +# above item originally: LatticeConstant 4.100000000 Ang +%block LatticeVectors +%block LatticeVectors + 0.000 0.500 0.500 + 0.500 0.000 0.500 + 0.500 0.500 0.000 +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol F +WriteCoorCerius F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/parser/parser-siesta/MgO/out b/parser/parser-siesta/MgO/out new file mode 100644 index 0000000000000000000000000000000000000000..b471104d0f784aa5a1ae8f6cbca423afb5b46576 --- /dev/null +++ b/parser/parser-siesta/MgO/out @@ -0,0 +1,552 @@ +Siesta Version: siesta-4.0--500 +Architecture : mpiifort +Compiler flags: mpiifort -O2 +PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +PARALLEL version + +* Running on 2 nodes in parallel +>> Start of run: 7-JUL-2016 8:44:53 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +# FDF file for bulk MgO +# General System descriptors +SystemName Magnesium Oxide Crystal # Descriptive name of the system +SystemLabel MgO # Short name for naming files +NumberOfAtoms 2 # Number of atoms +NumberOfSpecies 2 # Number of species +%block Chemical_Species_Label + 1 12 Mg + 2 8 O +%endblock Chemical_Species_Label +PAO.BasisSize SZ +# Lattice, coordinates, k-sampling +AtomicCoordinatesFormat ScaledCartesian # Format for coordinates +AtomicCoorFormatOut Ang +%block AtomicCoordinatesAndAtomicSpecies + .000 .000 .000 1 + .500 .500 .500 2 +%endblock AtomicCoordinatesAndAtomicSpecies +LatticeConstant 4.10 Ang +%block LatticeVectors + 0.000 0.500 0.500 + 0.500 0.000 0.500 + 0.500 0.500 0.000 +%endblock LatticeVectors +kgrid_cutoff 7. Ang +# DFT, Grid, SCF +XC.functional LDA # Exchange-correlation functional type +XC.authors CA # Particular parametrization of xc func +SpinPolarized .false. # Spin unpolarized calculation +MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid +MaxSCFIterations 100 # Maximum number of SCF iterations per step +DM.MixingWeight 0.3 # New DM amount for next SCF cycle +DM.Tolerance 1.d-4 # Tolerance in maximum difference + # between input and output DM +DM.NumberPulay 3 # Number of SCF steps between pulay mixing +# Eigenvalue problem: order-N or diagonalization +SolutionMethod diagon # OrderN or Diagon +ElectronicTemperature 5 K # Temp. for Fermi smearing +# Molecular dynamics and relaxations +MD.TypeOfRun cg # Type of dynamics: +# Output options +WriteCoorInitial +WriteCoorStep +WriteForces +WriteKpoints .false. +WriteEigenvalues .false. +WriteKbands .false. +WriteBands .false. +WriteMullikenPop 1 # Write Mulliken Population Analysis +WriteCoorXmol .false. +WriteMDCoorXmol .false. +WriteMDhistory .false. +WriteCoorXmol .false. +# Options for saving/reading information +DM.UseSaveDM # Use DM Continuation files +MD.UseSaveXV .false. # Use stored positions and velocities +MD.UseSaveCG .false. # Use stored positions and velocities +SaveRho # Write valence pseudocharge at the mesh +SaveDeltaRho # Write RHOscf-RHOatm at the mesh +SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh +SaveTotalPotential .false. # Write the total pot. at the mesh +WriteSiestaDim .false. # Write minimum dim to siesta.h and stop +WriteDenchar # Write information for DENCHAR +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: Magnesium Oxide Crystal +reinit: ----------------------------------------------------------------------- +reinit: System Label: MgO +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: Mg Atomic number: 12 + Species number: 2 Label: O Atomic number: 8 +Ground state valence configuration: 3s02 +Reading pseudopotential information in formatted form from Mg.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +3s( 2.00) rc: 2.50 +3p( 0.00) rc: 2.50 +3d( 0.00) rc: 2.50 +4f( 0.00) rc: 2.50 +Ground state valence configuration: 2s02 2p04 +Reading pseudopotential information in formatted form from O.psf + +Valence configuration for pseudopotential generation: +2s( 2.00) rc: 1.14 +2p( 4.00) rc: 1.14 +3d( 0.00) rc: 1.48 +4f( 0.00) rc: 1.48 +For Mg, standard SIESTA heuristics set lmxkb to 1 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. +For O, standard SIESTA heuristics set lmxkb to 2 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + +<basis_specs> +=============================================================================== +Mg Z= 12 Mass= 24.310 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 1 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=3 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for Mg (Z = 12) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 2.00000 + +read_vps: Pseudopotential includes a core correction: +read_vps: Pseudo-core for xc-correction + +xc_check: Exchange-correlation functional: +xc_check: Ceperley-Alder +V l=0 = -2*Zval/r beyond r= 2.8293 +V l=1 = -2*Zval/r beyond r= 2.8293 +All V_l potentials equal beyond r= 2.4658 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 2.8293 + +VLOCAL1: 99.0% of the norm of Vloc inside 7.139 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 16.271 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.90090 +atom: Maximum radius for r*vlocal+2*Zval: 2.49680 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 3.088009 el= -0.351736 Ekb= 2.618645 kbcos= 0.270238 + l= 1 rc= 3.206016 el= -0.101309 Ekb= 0.863554 kbcos= 0.257781 + +KBgen: Total number of Kleinman-Bylander projectors: 4 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 3s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 6.619780 + energy = -0.332612 + kinetic = 0.292766 + potential(screened) = -0.625378 + potential(ionic) = -1.349339 +atom: Total number of Sankey-type orbitals: 1 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 3s( 2.00) +Vna: chval, zval: 2.00000 2.00000 + +Vna: Cut-off radius for the neutral-atom potential: 6.619780 +comcore: Pseudo-core radius Rcore= 3.915882 + +atom: _________________________________________________________________________ + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 + lambdas: 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=1 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 + lambdas: 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for O (Z = 8) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 6.00000 + +xc_check: Exchange-correlation functional: +xc_check: Ceperley-Alder +V l=0 = -2*Zval/r beyond r= 1.1278 +V l=1 = -2*Zval/r beyond r= 1.1278 +V l=2 = -2*Zval/r beyond r= 1.4665 +All V_l potentials equal beyond r= 1.4665 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.4665 + +VLOCAL1: 99.0% of the norm of Vloc inside 20.185 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 46.002 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.76894 +atom: Maximum radius for r*vlocal+2*Zval: 1.54166 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.641105 el= -1.742414 Ekb= 13.781852 kbcos= 0.127702 + l= 1 rc= 1.600578 el= -0.676589 Ekb=-10.434997 kbcos= -0.444652 + l= 2 rc= 1.725262 el= 0.002386 Ekb= -1.605384 kbcos= -0.006935 + +KBgen: Total number of Kleinman-Bylander projectors: 9 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 2s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 3.305093 + energy = -1.723766 + kinetic = 1.614911 + potential(screened) = -3.338677 + potential(ionic) = -11.304675 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 2p + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 3.937239 + energy = -0.658841 + kinetic = 5.005986 + potential(screened) = -5.664827 + potential(ionic) = -13.452360 +atom: Total number of Sankey-type orbitals: 4 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 2s( 2.00) + 2p( 4.00) +Vna: chval, zval: 6.00000 6.00000 + +Vna: Cut-off radius for the neutral-atom potential: 3.937239 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 12 Mg # Species index, atomic number, species label + 2 8 O # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +Mg 1 # Species label, number of l-shells + n=3 0 1 # n, l, Nzeta + 6.620 + 1.000 +O 2 # Species label, number of l-shells + n=2 0 1 # n, l, Nzeta + 3.305 + 1.000 + n=2 1 1 # n, l, Nzeta + 3.937 + 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in units of alat) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 +siesta: 3.87394 3.87394 3.87394 2 2 + +siesta: System type = bulk + +initatomlists: Number of atoms, orbitals, and projectors: 2 5 13 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = F +redata: Number of spin components = 1 +redata: Long output = F +redata: Number of Atomic Species = 2 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = Atomic and Orbital charges +redata: Mesh Cutoff = 200.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 100 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Performing Pulay mixing using = 3 iterations +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.3000 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.000100 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = T +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0000 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +redata: *********************************************************************** +Total number of electrons: 8.000000 +Total ionic charge: 8.000000 + +* ProcessorY, Blocksize: 1 3 + + +* Orbital distribution balance (max,min): 3 2 + + Kpoints in: 75 . Kpoints trimmed: 63 + +siesta: k-grid: Number of k-points = 63 +siesta: k-grid: Cutoff (effective) = 7.248 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 0 5 0 0.000 +siesta: k-grid: 0 0 5 0.000 +siesta: k-grid: 5 0 0 0.000 +Naive supercell factors: 8 8 8 + +superc: Internal auxiliary supercell: 8 x 8 x 8 = 512 +superc: Number of atoms, orbitals, and projectors: 1024 2560 6656 + + ==================================== + Single-point calculation + ==================================== + +outcoor: Atomic coordinates (scaled): + 0.00000000 0.00000000 0.00000000 1 1 Mg + 0.50000000 0.50000000 0.50000000 2 2 O + +superc: Internal auxiliary supercell: 8 x 8 x 8 = 512 +superc: Number of atoms, orbitals, and projectors: 1024 2560 6656 + +outcell: Unit cell vectors (Ang): + 0.000000 2.050000 2.050000 + 2.050000 0.000000 2.050000 + 2.050000 2.050000 0.000000 + +outcell: Cell vector modules (Ang) : 2.899138 2.899138 2.899138 +outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000 +outcell: Cell volume (Ang**3) : 17.2303 +New_DM. Step: 1 +Initializing Density Matrix... +New grid distribution: 1 + 1 1: 12 1: 12 1: 6 + 2 1: 12 1: 12 7: 12 + +InitMesh: MESH = 24 x 24 x 24 = 13824 +InitMesh: (bp) = 12 x 12 x 12 = 1728 +InitMesh: Mesh cutoff (required, used) = 200.000 284.104 Ry +ExtMesh (bp) on 0 = 84 x 84 x 78 = 550368 +New grid distribution: 2 + 1 1: 12 1: 12 1: 6 + 2 1: 12 1: 12 7: 12 +New grid distribution: 3 + 1 1: 12 1: 12 1: 6 + 2 1: 12 1: 12 7: 12 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 84 x 84 x 78 = 550368 +PhiOnMesh: Number of (b)points on node 0 = 864 +PhiOnMesh: nlist on node 0 = 17661 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -114.648140 +siesta: Eions = 636.601733 +siesta: Ena = 61.311791 +siesta: Ekin = 324.345020 +siesta: Enl = -103.446989 +siesta: DEna = -0.000002 +siesta: DUscf = 0.000000 +siesta: DUext = 0.000000 +siesta: Exc = -117.911370 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -469.069575 +siesta: Etot = -472.303283 +siesta: FreeEng = -472.303283 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -469.0696 -472.3033 -472.3033 1.61892 -2.7459 +timer: Routine,Calls,Time,% = IterSCF 1 0.187 15.45 + scf: 2 -466.6104 -463.7423 -463.7423 1.23455 1.3216 + scf: 3 -465.6318 -467.4764 -467.4764 0.13755 -3.1602 + scf: 4 -465.6416 -465.3615 -465.3615 0.14392 -2.7089 + scf: 5 -465.6263 -465.6213 -465.6213 0.00174 -2.9856 + scf: 6 -465.6263 -465.6361 -465.6361 0.00023 -2.9896 + scf: 7 -465.6263 -465.6337 -465.6337 0.00018 -2.9892 + scf: 8 -465.6263 -465.6263 -465.6263 0.00000 -2.9877 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00000217 +SCF cycle converged after 8 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -465.6263 + +siesta: E_KS - E_eggbox = -465.6263 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 -0.000000 +---------------------------------------- + Tot 0.000000 0.000000 0.000000 +---------------------------------------- + Max 0.000000 + Res 0.000000 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.000000 constrained + +Stress-tensor-Voigt (kbar): 86.97 86.97 86.97 -0.00 -0.00 -0.00 +(Free)E + p*V (eV/cell) -466.5617 +Target enthalpy (eV/cell) -465.6263 + +mulliken: Atomic and Orbital Populations: + +Species: Mg +Atom Qatom Qorb + 3s + 1 0.965 0.965 + +Species: O +Atom Qatom Qorb + 2s 2py 2pz 2px + 2 7.035 1.825 1.737 1.737 1.737 + +mulliken: Qtot = 8.000 + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -74.816635 +siesta: Eions = 636.601733 +siesta: Ena = 61.311791 +siesta: Ekin = 386.912312 +siesta: Enl = -137.632196 +siesta: DEna = -16.343857 +siesta: DUscf = 2.709083 +siesta: DUext = 0.000000 +siesta: Exc = -125.981721 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -465.626322 +siesta: Etot = -465.626322 +siesta: FreeEng = -465.626322 + +siesta: Final energy (eV): +siesta: Band Struct. = -74.816635 +siesta: Kinetic = 386.912312 +siesta: Hartree = 164.088143 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -125.981721 +siesta: Ion-electron = -635.428563 +siesta: Ion-ion = -255.216493 +siesta: Ekinion = 0.000000 +siesta: Total = -465.626322 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: 0.054285 -0.000000 -0.000000 +siesta: -0.000000 0.054285 -0.000000 +siesta: -0.000000 -0.000000 0.054285 + +siesta: Cell volume = 17.230250 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: -0.00059123 -0.00059123 Ry/Bohr**3 +siesta: -0.05428484 -0.05428484 eV/Ang**3 +siesta: -86.97483972 -86.97483972 kBar +(Free)E+ p_basis*V_orbitals = -465.326287 +(Free)Eharris+ p_basis*V_orbitals = -465.326287 +>> End of run: 7-JUL-2016 8:44:56 diff --git a/parser/parser-siesta/MgO/out.log b/parser/parser-siesta/MgO/out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/h2o_relax/0_NORMAL_EXIT b/parser/parser-siesta/h2o_relax/0_NORMAL_EXIT new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/h2o_relax/BASIS_ENTHALPY b/parser/parser-siesta/h2o_relax/BASIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..88670f0c5eaae8efbf9cf1fc039fe469c8df4de9 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -466.437901689861 + The above number is the electronic (free)energy: -466.990979755999 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 2989.98251309442 diff --git a/parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY b/parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..ef7dda79e818b6aa95f6b7e740a26d2c18a4fd65 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,5 @@ + -466.437901697052 + The above number is the electronic (free) harris energy: + -466.990979763189 + Plus the pressure : 1.359545368028931E-005 ( 0.200000000000000 GPa) + times the orbital volume (in Bohr**3): 2989.98251309442 diff --git a/parser/parser-siesta/h2o_relax/CLOCK b/parser/parser-siesta/h2o_relax/CLOCK new file mode 100644 index 0000000000000000000000000000000000000000..da57ede8e0218fddb426f1a2f6a07cf3de6d45e8 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/CLOCK @@ -0,0 +1,92 @@ +Start of run 0.000 +-------------- end of scf step 2.155 +-------------- end of scf step 2.218 +-------------- end of scf step 2.280 +-------------- end of scf step 2.341 +-------------- end of scf step 2.402 +-------------- end of scf step 2.463 +-------------- end of scf step 2.523 +-------------- end of scf step 2.584 +-------------- end of scf step 2.645 +-------------- end of scf step 2.706 +-------------- end of scf step 2.767 +-------------- end of scf step 2.829 +-------------- end of scf step 2.889 +-------------- end of scf step 2.950 +-------------- end of scf step 3.012 +-------------- end of scf step 3.073 +-------------- end of scf step 3.134 +-------------- end of scf step 3.195 +-------------- end of scf step 3.256 +-------------- end of scf step 3.318 +-------------- end of scf step 3.378 +--- end of geometry step 3.507 +-------------- end of scf step 3.646 +-------------- end of scf step 3.708 +-------------- end of scf step 3.770 +-------------- end of scf step 3.832 +-------------- end of scf step 3.895 +-------------- end of scf step 3.957 +-------------- end of scf step 4.019 +-------------- end of scf step 4.081 +-------------- end of scf step 4.144 +-------------- end of scf step 4.206 +-------------- end of scf step 4.268 +-------------- end of scf step 4.331 +-------------- end of scf step 4.393 +-------------- end of scf step 4.455 +-------------- end of scf step 4.518 +-------------- end of scf step 4.580 +-------------- end of scf step 4.642 +--- end of geometry step 4.748 +-------------- end of scf step 4.870 +-------------- end of scf step 4.931 +-------------- end of scf step 4.992 +-------------- end of scf step 5.054 +-------------- end of scf step 5.115 +-------------- end of scf step 5.176 +-------------- end of scf step 5.237 +-------------- end of scf step 5.298 +-------------- end of scf step 5.360 +-------------- end of scf step 5.421 +-------------- end of scf step 5.482 +-------------- end of scf step 5.543 +-------------- end of scf step 5.603 +-------------- end of scf step 5.664 +-------------- end of scf step 5.724 +-------------- end of scf step 5.785 +--- end of geometry step 5.889 +-------------- end of scf step 6.012 +-------------- end of scf step 6.072 +-------------- end of scf step 6.134 +-------------- end of scf step 6.195 +-------------- end of scf step 6.255 +-------------- end of scf step 6.316 +-------------- end of scf step 6.378 +-------------- end of scf step 6.438 +--- end of geometry step 6.542 +-------------- end of scf step 6.665 +-------------- end of scf step 6.726 +-------------- end of scf step 6.787 +--- end of geometry step 6.891 +-------------- end of scf step 7.015 +-------------- end of scf step 7.075 +-------------- end of scf step 7.136 +-------------- end of scf step 7.197 +-------------- end of scf step 7.258 +-------------- end of scf step 7.319 +-------------- end of scf step 7.379 +-------------- end of scf step 7.440 +-------------- end of scf step 7.502 +-------------- end of scf step 7.563 +--- end of geometry step 7.665 +-------------- end of scf step 7.789 +-------------- end of scf step 7.850 +-------------- end of scf step 7.911 +-------------- end of scf step 7.973 +-------------- end of scf step 8.034 +-------------- end of scf step 8.095 +-------------- end of scf step 8.156 +-------------- end of scf step 8.217 +--- end of geometry step 8.321 +End of run 8.357 diff --git a/parser/parser-siesta/h2o_relax/FORCE_STRESS b/parser/parser-siesta/h2o_relax/FORCE_STRESS new file mode 100644 index 0000000000000000000000000000000000000000..af2357129e31067b0dbf0d02e9920e0d1c1180b6 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/FORCE_STRESS @@ -0,0 +1,8 @@ + -34.3229343189 + -0.000000201 -0.000000000 0.000000000 + 0.000000000 -0.000000830 0.000000000 + -0.000000000 0.000000000 -0.000003691 + 3 + 1 8 -0.000000000 0.000604312 -0.000000000 O + 2 1 0.000272084 0.000578344 0.000000000 H + 2 1 -0.000272084 0.000578344 0.000000000 H diff --git a/parser/parser-siesta/h2o_relax/H.ion b/parser/parser-siesta/h2o_relax/H.ion new file mode 100644 index 0000000000000000000000000000000000000000..b6cd2b69701e5851c3abeb95361e21b06a0e588e --- /dev/null +++ b/parser/parser-siesta/h2o_relax/H.ion @@ -0,0 +1,4055 @@ +<preamble> + +<basis_specs> +=============================================================================== +H Z= 1 Mass= 1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7090 3.7597 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.47718 +L=1 Nkbl=1 erefs: 0.10755E-02 +L=2 Nkbl=1 erefs: 0.20099E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + H pb rel nc + ATM3 25-JUL-06 Troullier-Martins + 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/ +</pseudopotential_header> +</preamble> +H # Symbol +H # Label + 1 # Atomic number + 1.00000000000 # Valence charge + 1.01000000000 # Mass + 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1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7090 3.7597 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.47718 +L=1 Nkbl=1 erefs: 0.10755E-02 +L=2 Nkbl=1 erefs: 0.20099E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + H pb rel nc + ATM3 25-JUL-06 Troullier-Martins + 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 1" + z=" 1" + ispol=" 0" + population=" 1.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.943685657399E-02 </delta> +<cutoff> 4.70899143042 </cutoff> +<data> + 0.00000000000 1.57468771010 + 0.943685657399E-02 1.57453645976 + 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--- /dev/null +++ b/parser/parser-siesta/h2o_relax/INPUT_TMP.47268 @@ -0,0 +1,21 @@ +SystemName Water molecule +SystemLabel h2o +NumberOfAtoms 3 +NumberOfSpecies 2 +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock ChemicalSpeciesLabel +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 +-0.757 0.600 0.000 2 +%endblock AtomicCoordinatesAndAtomicSpecies +xc.functional GGA +xc.authors PBE +D.TypeOfRun CG +MD.VariableCell F +MD.MaxForceTol 0.04 eV/Ang +MD.NumCGsteps 100 +WriteForces T diff --git a/parser/parser-siesta/h2o_relax/INPUT_TMP.55202 b/parser/parser-siesta/h2o_relax/INPUT_TMP.55202 new file mode 100644 index 0000000000000000000000000000000000000000..07ba07484173223d19104d6d0d8f4d735457b071 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/INPUT_TMP.55202 @@ -0,0 +1,20 @@ +SystemName Water molecule +SystemLabel h2o +NumberOfAtoms 3 +NumberOfSpecies 2 +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock ChemicalSpeciesLabel +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 +-0.757 0.600 0.000 2 +%endblock AtomicCoordinatesAndAtomicSpecies +xc.functional GGA +xc.authors PBE +D.TypeOfRun CG +MD.VariableCell F +MD.MaxForceTol 0.04 eV/Ang +MD.NumCGsteps 100 diff --git a/parser/parser-siesta/h2o_relax/INPUT_TMP.68046 b/parser/parser-siesta/h2o_relax/INPUT_TMP.68046 new file mode 100644 index 0000000000000000000000000000000000000000..a5b42156b272143d5d7ec84f3618c8dab442eaf8 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/INPUT_TMP.68046 @@ -0,0 +1,22 @@ +SystemName Water molecule +SystemLabel h2o +NumberOfAtoms 3 +NumberOfSpecies 2 +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock ChemicalSpeciesLabel +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 +-0.757 0.600 0.000 2 +%endblock AtomicCoordinatesAndAtomicSpecies +xc.functional GGA +xc.authors PBE +D.TypeOfRun CG +MD.VariableCell F +MD.MaxForceTol 0.04 eV/Ang +MD.NumCGsteps 100 +WriteForces T +WriteCoorStep T diff --git a/parser/parser-siesta/h2o_relax/NON_TRIMMED_KP_LIST b/parser/parser-siesta/h2o_relax/NON_TRIMMED_KP_LIST new file mode 100644 index 0000000000000000000000000000000000000000..6c6b4d807d19382e392c03d03dfa9c8bb882363f --- /dev/null +++ b/parser/parser-siesta/h2o_relax/NON_TRIMMED_KP_LIST @@ -0,0 +1,2 @@ + 1 + 1 0.000000 0.000000 0.000000 1.000000 diff --git a/parser/parser-siesta/h2o_relax/O.ion b/parser/parser-siesta/h2o_relax/O.ion new file mode 100644 index 0000000000000000000000000000000000000000..50acba47f7501d5703c1b5b843f1679400a74914 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/O.ion @@ -0,0 +1,5572 @@ +<preamble> + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.3051 2.4792 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.9372 2.5420 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: -1.7598 +L=1 Nkbl=1 erefs:-0.66380 +L=2 Nkbl=1 erefs: 0.20309E-02 +L=3 Nkbl=1 erefs: 0.31526E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + O pb rel nc + ATM3 28-MAY-09 Troullier-Martins + 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/ +</pseudopotential_header> +</preamble> +O # Symbol +O # Label + 8 # Atomic number + 6.00000000000 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-0.205858741444E-05 diff --git a/parser/parser-siesta/h2o_relax/O.ion.xml b/parser/parser-siesta/h2o_relax/O.ion.xml new file mode 100644 index 0000000000000000000000000000000000000000..e24a1a08c8bd11ae665a218c231cdffc1796803b --- /dev/null +++ b/parser/parser-siesta/h2o_relax/O.ion.xml @@ -0,0 +1,6210 @@ +<ion version="0.1"> +<symbol> O </symbol> +<label> O </label> +<z> 8 </z> +<valence> 6.00000000000 </valence> +<mass> 16.0000000000 </mass> +<self_energy> 57.0668270359 </self_energy> +<lmax_basis> 2 </lmax_basis> +<norbs_nl> 5 </norbs_nl> +<lmax_projs> 3 </lmax_projs> +<nprojs_nl> 4 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.3051 2.4792 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.9372 2.5420 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: -1.7598 +L=1 Nkbl=1 erefs:-0.66380 +L=2 Nkbl=1 erefs: 0.20309E-02 +L=3 Nkbl=1 erefs: 0.31526E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + O pb rel nc + ATM3 28-MAY-09 Troullier-Martins + 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 2" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.662343354919E-02 </delta> +<cutoff> 3.30509334105 </cutoff> +<data> + 0.00000000000 1.30200531404 + 0.662343354919E-02 1.30201065041 + 0.132468670984E-01 1.30204168356 + 0.198703006476E-01 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0.754642005482E-24 0.360720962056E-24 0.170835350095E-24 0.801510642162E-25 + 0.372490007319E-25 0.171451656720E-25 0.781515791710E-26 0.352735738152E-26 + 0.157624146664E-26 0.697273045033E-27 0.305305353542E-27 0.132300427732E-27 + 0.567317947788E-28 0.240698113446E-28 0.101027929185E-28 0.419443813469E-29 + 0.172230451773E-29 0.699341603540E-30 0.280770044075E-30 0.111437685562E-30 + 0.437190227959E-31 0.169512684111E-31 0.649475665171E-32 0.245859623457E-32 + 0.919409689393E-33 0.339595186678E-33 0.123873030113E-33 0.446155365795E-34 + 0.158642691860E-34 0.556811496690E-35 0.192876438608E-35 0.659266192720E-36 + 0.222320719200E-36 0.739541433580E-37 0.242623863081E-37 0.784904797706E-38 + 0.250343311882E-38 0.787068688521E-39 0.243875409945E-39 0.744598614183E-40 + 0.223972322000E-40 0.663594005695E-41 0.193625941770E-41 0.556280170147E-42 + 0.157328519004E-42 0.437944405973E-43 0.119961223203E-43 0.323284419926E-44 + 0.856961176696E-45 0.223398043259E-45 0.572595123335E-46 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100644 index 0000000000000000000000000000000000000000..968777d68b03e8dd7a1c5e3beb9a72b9d4c18a3a --- /dev/null +++ b/parser/parser-siesta/h2o_relax/TIMES @@ -0,0 +1,68 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 8.326 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 16.399 8.199 8.326 0.985 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 16.399 8.199 8.326 0.985 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 8.326 1.0000 0.985 +Setup 1 0.000 0.0000 0.778 0.0934 0.989 +IterGeom 7 0.000 0.0000 7.520 0.9032 0.985 +state_init 7 0.000 0.0000 0.356 0.0428 0.796 +overlap 7 0.000 0.0000 0.081 0.0097 0.711 +Setup_H0 7 0.000 0.0000 1.359 0.1632 1.000 +naefs 14 0.000 0.0000 0.001 0.0001 1.000 +kinefsm 14 0.000 0.0000 0.071 0.0085 0.694 +nlefsm 14 0.000 0.0000 0.780 0.0937 0.976 +DHSCF_Init 7 0.000 0.0000 0.513 0.0616 0.857 +DHSCF1 7 0.000 0.0000 0.048 0.0058 0.980 +INITMESH 21 0.000 0.0000 0.156 0.0187 0.500 +DHSCF2 7 0.000 0.0000 0.465 0.0558 0.840 +REMESH 7 0.000 0.0000 0.172 0.0207 0.561 +SPLOAD 14 0.000 0.0000 0.155 0.0186 0.500 +REORD 35 0.000 0.0000 0.001 0.0001 1.000 +PHION 7 0.000 0.0000 0.160 0.0192 0.944 +COMM_BSC 201 0.000 0.0000 0.077 0.0092 0.708 +POISON 97 0.000 0.0000 0.611 0.0734 0.998 +fft 194 0.000 0.0000 0.549 0.0659 0.995 +IterSCF 83 0.000 0.0000 5.105 0.6132 0.990 +setup_H 83 0.000 0.0000 4.708 0.5655 0.991 +DHSCF 90 0.000 0.0000 5.296 0.6361 0.998 +DHSCF3 90 0.000 0.0000 5.060 0.6078 0.996 +rhoofd 90 0.000 0.0000 0.398 0.0478 0.997 +cellXC 90 0.000 0.0000 3.501 0.4206 0.999 +vmat 90 0.000 0.0000 0.418 0.0502 0.947 +compute_dm 83 0.000 0.0000 0.128 0.0154 0.938 +diagon 83 0.000 0.0000 0.102 0.0122 0.889 +r-eigvec 83 0.000 0.0000 0.101 0.0121 0.888 +rdiag 83 0.000 0.0000 0.101 0.0121 0.891 +rdiag1 83 0.000 0.0000 0.006 0.0007 0.557 +rdiag2 83 0.000 0.0000 0.001 0.0001 0.571 +rdiag3 83 0.000 0.0000 0.076 0.0091 0.836 +rdiag4 83 0.000 0.0000 0.017 0.0020 0.912 +r-buildD 83 0.000 0.0000 0.001 0.0001 1.000 +MIXER 76 0.000 0.0000 0.056 0.0067 0.509 +WriteDM 83 0.000 0.0000 0.237 0.0285 0.973 +PostSCF 7 0.000 0.0000 0.674 0.0809 0.994 +DHSCF4 7 0.000 0.0000 0.236 0.0283 0.947 +dfscf 7 0.000 0.0000 0.196 0.0235 0.941 +overfsm 7 0.000 0.0000 0.002 0.0002 0.750 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/h2o_relax/err.out.log b/parser/parser-siesta/h2o_relax/err.out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/parser/parser-siesta/h2o_relax/fdf-47305.log b/parser/parser-siesta/h2o_relax/fdf-47305.log new file mode 100644 index 0000000000000000000000000000000000000000..8744e577dde97aaf017325ca9eeff342705752b4 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/fdf-47305.log @@ -0,0 +1,426 @@ +SystemName Water molecule +SystemLabel h2o +XML.Write T # default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional GGA +xc.authors PBE +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize standard # default value +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 2 +%block Chemical_species_label + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock Chemical_species_label +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Keep.Findp.Bug F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +Vna.Filter F # default value +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +Vna.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 0.000000000 Bohr # default value +AtomicCoordinatesFormat Ang +NumberOfAtoms 3 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 + -0.757 0.600 0.000 2 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun none # default value +NetCharge 0.000000000 # default value +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol F # default value +SpinPolarized F # default value +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar F # default value +WriteMullikenPop 0 # default value +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 100.0000000 Ry # default value +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 50 # default value +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 0 # default value +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.2500000000 # default value +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-03 # default value +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +UseSaveData F # default value +DM.UseSaveDM F # default value +NeglNonOverlapInt F # default value +SolutionMethod diagon # default value +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1900000000E-02 Ry # default value +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg # default value +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 100 +MD.MaxCGDispl 0.2000000000 Bohr # default value +MD.MaxForceTol 0.1555739508E-02 Ry/Bohr +# above item originally: MD.MaxForceTol 0.4000000000E-01 eV/Ang +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 3 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces T +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F # default value +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep F # default value +WriteMDhistory F # default value +WriteMDXmol T # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho F # default value +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential F # default value +SaveNeutralAtomPotential F # default value +SaveTotalPotential F # default value +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 1 # default value +blocksize 12 # default value +NumberOfEigenStates 23 # default value +TimeReversalSymmetryForKpoints T # default value +kgrid_cutoff 0.000000000 Bohr # default value +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat Ang +AtomCoorFormatOut Ang # default value +LatticeConstant 0.000000000 Bohr # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 0.000000000 Bohr # default value +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +Diag.ParallelOverK F # default value +LatticeConstant 0.000000000 Bohr # default value +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # 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default value +XML.AbortOnErrors F # default value +XML.AbortOnWarnings F # default value +timer_report_threshold 0.000000000 # default value +UseTreeTimer F # default value +alloc_report_level 0 # default value +alloc_report_threshold 0.000000000 # default value +xc.functional GGA +xc.authors PBE +MM.Cutoff 30.00000000 Bohr # default value +MM.UnitsEnergy eV # default value +MM.UnitsDistance Ang # default value +WriteIonPlotFiles F # default value +Atom.Debug.KB.Generation F # default value +KB.New.Reference.Orbitals F # default value +user-basis F # default value +user-basis-netcdf F # default value +ReparametrizePseudos F # default value +Restricted.Radial.Grid T # default value +Rmax.Radial.Grid 0.000000000 # default value +PAO.BasisSize standard # default value +PAO.BasisType split # default value +PAO.SoftDefault F # default value +PAO.SoftInnerRadius 0.9000000000 # default value +PAO.SoftPotential 40.00000000 # default value +PAO.SplitNorm 0.1500000000 # default value +PAO.SplitNormH -1.000000000 # default value +Number_of_species 2 +%block Chemical_species_label + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock Chemical_species_label +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Keep.Findp.Bug F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +Vna.Filter F # default value +FilterCutoff 0.000000000 Ry # default value +FilterTol 0.000000000 Ry # default value +KB.Rmax 6.000000000 Bohr # default value +PAO.EnergyShift 0.2000000000E-01 Ry # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +PAO.Filter F # default value +PAO.OldStylePolorbs T # default value +PAO.SplitTailNorm F # default value +PAO.FixSplitTable F # default value +PAO.NewSplitCode F # default value +PAO.Filter F # default value +Vna.Filter F # default value +PAO.BasisType split # default value +Atom-Setup-Only F # default value +UseStructFile F # default value +MD.UseStructFile F # default value +LatticeConstant 0.000000000 Bohr # default value +AtomicCoordinatesFormat Ang +NumberOfAtoms 3 +ZM.UnitsLength Bohr # default value +ZM.UnitsAngle rad # default value +ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value +ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value +ZM.MaxDisplLength 0.2000000000 Bohr # default value +ZM.MaxDisplAngle 0.3000000000E-02 rad # default value +ZM.CalcAllForces F # default value +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 + -0.757 0.600 0.000 2 +UseSaveData F # default value +MD.UseSaveXV F # default value +MD.UseSaveZM F # default value +WriteCoorInitial T # default value +MD.TypeOfRun none # default value +NetCharge 0.000000000 # default value +MaxBondDistance 6.000000000 Bohr # default value +Output-Structure-Only F # default value +WriteCoorXmol F # default value +SpinPolarized F # default value +NonCollinearSpin F # default value +HSetupOnly F # default value +LongOutput F # default value +WriteDenchar F # default value +WriteMullikenPop 0 # default value +WriteHirshfeldPop F # default value +WriteVoronoiPop F # default value +PartialChargesAtEveryGeometry F # default value +PartialChargesAtEveryScfStep F # default value +MeshCutoff 100.0000000 Ry # default value +NetCharge 0.000000000 # default value +MinSCFIterations 0 # default value +MaxSCFIterations 50 # default value +SCFMustConverge F # default value +MixHamiltonian F # default value +TS.MixH F # default value +MixCharge F # default value +Compat-pre-v4-DM-H F # default value +SCF.MixAfterConvergence F # default value +SCF.Recompute-H-After-Scf F # default value +DM.NumberPulay 0 # default value +DM.NumberBroyden 0 # default value +DM.FIRE.Mixing F # default value +DM.MixSCF1 F # default value +DM.PulayOnFile F # default value +DM.Pulay.Avoid.First.After.Kick F # default value +DM.MixingWeight 0.2500000000 # default value +DM.OccupancyTolerance 0.1000000000E-11 # default value +DM.NumberKick 0 # default value +DM.KickMixingWeight 0.5000000000 # default value +DM.Tolerance 0.1000000000E-03 # default value +DM.RequireEnergyConvergence F # default value +DM.EnergyTolerance 0.7349806700E-06 Ry # default value +DM.RequireHarrisConvergence F # default value +DM.HarrisTolerance 0.7349806700E-06 Ry # default value +MonitorForcesInSCF F # default value +UseSaveData F # default value +DM.UseSaveDM F # default value +NeglNonOverlapInt F # default value +SolutionMethod diagon # default value +Diag.DivideAndConquer T # default value +Diag.Memory 1.000000000 # default value +ElectronicTemperature 0.1900000000E-02 Ry # default value +FixSpin F # default value +ON.MaxNumIter 1000 # default value +ON.etol 0.1000000000E-07 # default value +ON.eta 0.000000000 Ry # default value +ON.eta_alpha 0.000000000 Ry # default value +ON.eta_beta 0.000000000 Ry # default value +On.RcLWF 9.500000000 Bohr # default value +ON.UseSaveLWF F # default value +ON.functional kim # default value +ON.ChemicalPotentialUse F # default value +ON.ChemicalPotential F # default value +ON.ChemicalPotentialRc 9.500000000 Bohr # default value +ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value +ON.ChemicalPotentialOrder 100 # default value +MD.VariableCell F +compat-pre-v4-dynamics F # default value +MD.TypeOfRun cg # default value +MD.UseSaveCG F # default value +Optim.Broyden F # default value +MD.NumCGsteps 100 +MD.MaxCGDispl 0.2000000000 Bohr # default value +MD.MaxForceTol 0.1555739508E-02 Ry/Bohr +# above item originally: MD.MaxForceTol 0.4000000000E-01 eV/Ang +MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value +MD.InitialTimeStep 1 # default value +MD.FinalTimeStep 1 # default value +MD.LengthTimeStep 1.000000000 fs # default value +MD.Quench F # default value +MD.FireQuench F # default value +MD.InitialTemperature 0.000000000 K # default value +MD.TargetTemperature 0.000000000 K # default value +MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value +MD.NoseMass 100.0000000 Ry*fs**2 # default value +MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value +MD.AnnealOption TemperatureAndPressure # default value +MD.TauRelax 100.0000000 fs # default value +MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value +MD.FCDispl 0.4000000000E-01 Bohr # default value +MD.FCfirst 1 # default value +MD.FClast 3 # default value +UseSpatialDecomposition F # default value +UseDomainDecomposition F # default value +Harris_functional F # default value +WriteKpoints F # default value +WriteForces F # default value +WriteDM T # default value +WriteDM.NetCDF F # default value +WriteDM.History.NetCDF F # default value +WriteDMHS.NetCDF F # default value +WriteDMHS.History.NetCDF F # default value +SCF.Read.Charge.NetCDF F # default value +SCF.Read.Deformation.Charge.NetCDF F # default value +SaveInitialChargeDensity F # default value +UseNewDiagk F # default value +WriteBands F # default value +WriteKbands F # default value +WriteEigenvalues F # default value +WriteCoorStep F # default value +WriteMDhistory F # default value +WriteMDXmol T # default value +UseSaveData F # default value +SaveHS F # default value +FixAuxiliaryCell F # default value +NaiveAuxiliaryCell F # default value +ReInitialiseDM T # default value +DM.AllowReuse T # default value +DM.AllowExtrapolation T # default value +DM.NormalizationTolerance 0.1000000000E-04 # default value +DM.NormalizeDuringSCF T # default value +MullikenInSCF F # default value +WarningMinimumAtomicDistance 1.000000000 Bohr # default value +BornCharge F # default value +ChangeKgridInMD F # default value +Diag.ParallelOverK F # default value +MD.RelaxCellOnly F # default value +MD.RemoveIntraMolecularPressure F # default value +COOP.Write F # default value +SaveRho F # default value +SaveDeltaRho F # default value +SaveRhoXC F # default value +SaveElectrostaticPotential F # default value +SaveNeutralAtomPotential F # default value +SaveTotalPotential F # default value +SaveIonicCharge F # default value +SaveBaderCharge F # default value +SaveTotalCharge F # default value +Siesta2Wannier90.WriteMmn F # default value +Siesta2Wannier90.WriteUnk F # default value +Siesta2Wannier90.WriteAmn F # default value +Siesta2Wannier90.WriteEig F # default value +Siesta2Wannier90.NumberOfBandsUp 0 # default value +Siesta2Wannier90.NumberOfBandsDown 0 # default value +Siesta2Wannier90.NumberOfBands 0 # default value +RcSpatial 0.000000000 Bohr # default value +ProcessorGridX 1 # default value +ProcessorGridY 1 # default value +ProcessorGridZ 1 # default value +processorY 1 # default value +blocksize 12 # default value +NumberOfEigenStates 23 # default value +TimeReversalSymmetryForKpoints T # default value +kgrid_cutoff 0.000000000 Bohr # default value +LongOutput F # default value +WriteWaveFunctions F # default value +ForceAuxCell F # default value +AtomicCoordinatesFormat Ang +AtomCoorFormatOut Ang # default value +LatticeConstant 0.000000000 Bohr # default value +SCF.Pulay.Damping -1.000000000 # default value +SCF.MixingWeightAfterPulay 0.5000000000 # default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +MeshSubDivisions 2 # default value +LatticeConstant 0.000000000 Bohr # default value +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +DirectPhi F # default value +SimulateDoping F # default value +Diag.ParallelOverK F # default value +LatticeConstant 0.000000000 Bohr # default value +Diag.AllInOne F # default value +Diag.DivideAndConquer T # default value +Diag.NoExpert F # default value +Diag.PreRotate F # default value +Diag.Use2D T # default value +SingleExcitation F # default value +OccupationFunction FD # default value +OccupationFunction FD # default value +SCF.Want.Variational.EKS F # default value +DM.FormattedFiles F # default value +DM.FormattedInput F # default value +DM.FormattedOutput F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # 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default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol F # default value +WriteCoorCerius F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/parser/parser-siesta/h2o_relax/fdf-68089.log b/parser/parser-siesta/h2o_relax/fdf-68089.log new file mode 100644 index 0000000000000000000000000000000000000000..5216807dffb9aff76cb1dde640d9ce9fa07916be --- /dev/null +++ b/parser/parser-siesta/h2o_relax/fdf-68089.log @@ -0,0 +1,426 @@ +SystemName Water molecule +SystemLabel h2o +XML.Write T # 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default value +SCF.PulayMinimumHistory 2 # default value +SCF.PulayDmaxRegion 1000.000000 # default value +SCF.LinearMixingAfterPulay F # default value +SCF.Pulay.UseSVD F # default value +SCF.Pulay.DebugSVD T # default value +SCF.Pulay.RcondSVD 0.1000000000E-07 # default value +PROCS_PER_NODE 4 # default value +PROCS_PER_NODE 4 # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +SCF.Want.Variational.EKS F # default value +WriteCoorXmol F # default value +WriteCoorCerius F # default value +BasisPressure 0.2000000000 GPa # default value +OpticalCalculation F # default value diff --git a/parser/parser-siesta/h2o_relax/h2o.ANI b/parser/parser-siesta/h2o_relax/h2o.ANI new file mode 100644 index 0000000000000000000000000000000000000000..50f7171871f87d42c11e248a9753220a0ba06d9d --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.ANI @@ -0,0 +1,60 @@ + 3 + +O 0.000000 -0.036935 0.000000 +H 0.823127 0.623360 -0.000000 +H -0.823127 0.623360 -0.000000 + 3 + +O 0.000000 -0.003989 0.000000 +H 0.764142 0.602523 -0.000000 +H -0.764142 0.602523 -0.000000 + 3 + +O -0.000000 0.001346 -0.000000 +H 0.771175 0.601243 -0.000000 +H -0.771175 0.601243 -0.000000 + 3 + +O -0.000000 0.000759 -0.000000 +H 0.770401 0.601383 -0.000000 +H -0.770401 0.601383 -0.000000 + 3 + +O 0.000000 0.009402 0.000000 +H 0.768420 0.598147 -0.000000 +H -0.768420 0.598147 -0.000000 + 3 + +O 0.000000 0.005089 0.000000 +H 0.769409 0.599762 -0.000000 +H -0.769409 0.599762 -0.000000 + 3 + +O 0.000000 -0.036935 0.000000 +H 0.823127 0.623360 -0.000000 +H -0.823127 0.623360 -0.000000 + 3 + +O 0.000000 -0.003989 0.000000 +H 0.764142 0.602523 -0.000000 +H -0.764142 0.602523 -0.000000 + 3 + +O -0.000000 0.001346 -0.000000 +H 0.771175 0.601243 -0.000000 +H -0.771175 0.601243 -0.000000 + 3 + +O -0.000000 0.000759 -0.000000 +H 0.770401 0.601383 -0.000000 +H -0.770401 0.601383 -0.000000 + 3 + +O 0.000000 0.009402 0.000000 +H 0.768420 0.598147 -0.000000 +H -0.768420 0.598147 -0.000000 + 3 + +O 0.000000 0.005089 0.000000 +H 0.769409 0.599762 -0.000000 +H -0.769409 0.599762 -0.000000 diff --git a/parser/parser-siesta/h2o_relax/h2o.BONDS b/parser/parser-siesta/h2o_relax/h2o.BONDS new file mode 100644 index 0000000000000000000000000000000000000000..b85e173877f0d4a4610f194af2ccbe10bfc98578 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.BONDS @@ -0,0 +1,9 @@ +Neighbors of: 1 O at: 0.0000 0.0000 0.0000 + 2 H 0.9659 Ang. Really at: 1.4305 1.1338 0.0000 + 3 H 0.9659 Ang. Really at: -1.4305 1.1338 0.0000 +Neighbors of: 2 H at: 1.4305 1.1338 0.0000 + 1 O 0.9659 Ang. Really at: 0.0000 0.0000 0.0000 + 3 H 1.5140 Ang. Really at: -1.4305 1.1338 0.0000 +Neighbors of: 3 H at: -1.4305 1.1338 0.0000 + 1 O 0.9659 Ang. Really at: -0.0000 0.0000 0.0000 + 2 H 1.5140 Ang. Really at: 1.4305 1.1338 0.0000 diff --git a/parser/parser-siesta/h2o_relax/h2o.BONDS_FINAL b/parser/parser-siesta/h2o_relax/h2o.BONDS_FINAL new file mode 100644 index 0000000000000000000000000000000000000000..9e715355c7f0bea5c78d196816de0c88fb8f85a9 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.BONDS_FINAL @@ -0,0 +1,9 @@ +Neighbors of: 1 O at: 0.0000 0.0096 0.0000 + 2 H 0.9724 Ang. Really at: 1.4540 1.1334 -0.0000 + 3 H 0.9724 Ang. Really at: -1.4540 1.1334 -0.0000 +Neighbors of: 2 H at: 1.4540 1.1334 -0.0000 + 1 O 0.9724 Ang. Really at: 0.0000 0.0096 0.0000 + 3 H 1.5388 Ang. Really at: -1.4540 1.1334 -0.0000 +Neighbors of: 3 H at: -1.4540 1.1334 -0.0000 + 1 O 0.9724 Ang. Really at: 0.0000 0.0096 0.0000 + 2 H 1.5388 Ang. Really at: 1.4540 1.1334 -0.0000 diff --git a/parser/parser-siesta/h2o_relax/h2o.CG b/parser/parser-siesta/h2o_relax/h2o.CG new file mode 100644 index 0000000000000000000000000000000000000000..e5b127fa8d4eaeeabfde8b820930b64a4f83dedb Binary files /dev/null and b/parser/parser-siesta/h2o_relax/h2o.CG differ diff --git a/parser/parser-siesta/h2o_relax/h2o.DM b/parser/parser-siesta/h2o_relax/h2o.DM new file mode 100644 index 0000000000000000000000000000000000000000..6460839a7e3b809b5e208d9a0c7f502f3be5be0d Binary files /dev/null and b/parser/parser-siesta/h2o_relax/h2o.DM differ diff --git a/parser/parser-siesta/h2o_relax/h2o.EIG b/parser/parser-siesta/h2o_relax/h2o.EIG new file mode 100644 index 0000000000000000000000000000000000000000..41fd4eb914ee2000033eab86aae1d85bc4a235a0 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.EIG @@ -0,0 +1,5 @@ + -2.0351 + 23 1 1 + 1 -24.46113 -12.40344 -8.26322 -6.18602 1.89499 4.10708 10.53769 12.15417 12.97001 14.02554 + 15.53726 22.24076 25.16158 27.57102 28.21308 32.04264 44.15175 44.24420 46.78183 49.71421 + 51.44245 71.74258 95.59718 diff --git a/parser/parser-siesta/h2o_relax/h2o.FA b/parser/parser-siesta/h2o_relax/h2o.FA new file mode 100644 index 0000000000000000000000000000000000000000..7ac5174df7c307302328da303cc4efb8992f902a --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.FA @@ -0,0 +1,4 @@ + 3 + 1 -0.000000 0.015538 -0.000000 + 2 0.006996 0.014870 0.000000 + 3 -0.006996 0.014870 0.000000 diff --git a/parser/parser-siesta/h2o_relax/h2o.KP b/parser/parser-siesta/h2o_relax/h2o.KP new file mode 100644 index 0000000000000000000000000000000000000000..6c6b4d807d19382e392c03d03dfa9c8bb882363f --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.KP @@ -0,0 +1,2 @@ + 1 + 1 0.000000 0.000000 0.000000 1.000000 diff --git a/parser/parser-siesta/h2o_relax/h2o.ORB_INDX b/parser/parser-siesta/h2o_relax/h2o.ORB_INDX new file mode 100644 index 0000000000000000000000000000000000000000..483e1d60a5f0d917af640d09d5be6207be5505bc --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.ORB_INDX @@ -0,0 +1,45 @@ + 23 23 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 O 1 2 0 0 1 F s 3.305 0 0 0 1 + 2 1 1 O 2 2 0 0 2 F s 2.479 0 0 0 2 + 3 1 1 O 3 2 1 -1 1 F py 3.937 0 0 0 3 + 4 1 1 O 4 2 1 0 1 F pz 3.937 0 0 0 4 + 5 1 1 O 5 2 1 1 1 F px 3.937 0 0 0 5 + 6 1 1 O 6 2 1 -1 2 F py 2.542 0 0 0 6 + 7 1 1 O 7 2 1 0 2 F pz 2.542 0 0 0 7 + 8 1 1 O 8 2 1 1 2 F px 2.542 0 0 0 8 + 9 1 1 O 9 2 2 -2 1 T Pdxy 3.937 0 0 0 9 + 10 1 1 O 10 2 2 -1 1 T Pdyz 3.937 0 0 0 10 + 11 1 1 O 11 2 2 0 1 T Pdz2 3.937 0 0 0 11 + 12 1 1 O 12 2 2 1 1 T Pdxz 3.937 0 0 0 12 + 13 1 1 O 13 2 2 2 1 T Pdx2-y2 3.937 0 0 0 13 + 14 2 2 H 1 1 0 0 1 F s 4.709 0 0 0 14 + 15 2 2 H 2 1 0 0 2 F s 3.760 0 0 0 15 + 16 2 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 16 + 17 2 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 17 + 18 2 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 18 + 19 3 2 H 1 1 0 0 1 F s 4.709 0 0 0 19 + 20 3 2 H 2 1 0 0 2 F s 3.760 0 0 0 20 + 21 3 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 21 + 22 3 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 22 + 23 3 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 23 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/parser/parser-siesta/h2o_relax/h2o.STRUCT_NEXT_ITER b/parser/parser-siesta/h2o_relax/h2o.STRUCT_NEXT_ITER new file mode 100644 index 0000000000000000000000000000000000000000..2ba441a9059c02062565353856633c0824a024c3 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.STRUCT_NEXT_ITER @@ -0,0 +1,7 @@ + 7.147557908 0.000000000 0.000000000 + 0.000000000 5.692925022 0.000000000 + 0.000000000 0.000000000 5.482157908 + 3 + 1 8 0.000000000 0.000893841 0.000000000 + 2 1 0.107646407 0.105352193 -0.000000000 + 2 1 -0.107646407 0.105352193 -0.000000000 diff --git a/parser/parser-siesta/h2o_relax/h2o.STRUCT_OUT b/parser/parser-siesta/h2o_relax/h2o.STRUCT_OUT new file mode 100644 index 0000000000000000000000000000000000000000..2ba441a9059c02062565353856633c0824a024c3 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.STRUCT_OUT @@ -0,0 +1,7 @@ + 7.147557908 0.000000000 0.000000000 + 0.000000000 5.692925022 0.000000000 + 0.000000000 0.000000000 5.482157908 + 3 + 1 8 0.000000000 0.000893841 0.000000000 + 2 1 0.107646407 0.105352193 -0.000000000 + 2 1 -0.107646407 0.105352193 -0.000000000 diff --git a/parser/parser-siesta/h2o_relax/h2o.XV b/parser/parser-siesta/h2o_relax/h2o.XV new file mode 100644 index 0000000000000000000000000000000000000000..ff1956d296cd25abf4d541d0e74002c377e28543 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.XV @@ -0,0 +1,7 @@ + 13.506932289 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 10.758073427 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 0.000000000 10.359781147 0.000000000 0.000000000 0.000000000 + 3 + 1 8 0.000000000 0.009616003 0.000000000 0.000000000 0.000000000 0.000000000 + 2 1 1.453972737 1.133386627 -0.000000000 0.000000000 0.000000000 0.000000000 + 2 1 -1.453972737 1.133386627 -0.000000000 0.000000000 0.000000000 0.000000000 diff --git a/parser/parser-siesta/h2o_relax/h2o.alloc b/parser/parser-siesta/h2o_relax/h2o.alloc new file mode 100644 index 0000000000000000000000000000000000000000..a2c8f036106a18a0a679e981bd83bdcc51c0c6e3 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.alloc @@ -0,0 +1,29 @@ + + +Allocation summary at 2016/07/07 08:47:05.134 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 0 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2016/07/07 08:47:05.135 +02:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 1 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: diff --git a/parser/parser-siesta/h2o_relax/h2o.fdf b/parser/parser-siesta/h2o_relax/h2o.fdf new file mode 100644 index 0000000000000000000000000000000000000000..77654d0edf80b4d9dcfb14a60b97396aec8d150e --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.fdf @@ -0,0 +1,26 @@ +SystemName Water molecule +SystemLabel h2o +NumberOfAtoms 3 +NumberOfSpecies 2 + +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock ChemicalSpeciesLabel + +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 +-0.757 0.600 0.000 2 +%endblock AtomicCoordinatesAndAtomicSpecies + +xc.functional GGA +xc.authors PBE + +D.TypeOfRun CG +MD.VariableCell F +MD.MaxForceTol 0.04 eV/Ang +MD.NumCGsteps 100 +WriteForces T +WriteCoorStep T \ No newline at end of file diff --git a/parser/parser-siesta/h2o_relax/h2o.sh b/parser/parser-siesta/h2o_relax/h2o.sh new file mode 100644 index 0000000000000000000000000000000000000000..550b367659184e668de80e3e2d6ef6506fcc28f0 --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.sh @@ -0,0 +1,17 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --time=30:00 +#SBATCH --ntasks=2 +#SBATCH -p debug +#SBATCH --output=out.log +#SBATCH --error=err.out.log +#SBATCH --exclusive + +#load the environment + +ulimit -s unlimited +export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so +export I_MPI_FABRICS=shm:dapl +module load intel/2016a + +srun --resv-ports -N 1 -n 2 /home/andrea/siesta-4.0/Obj/siesta < h2o.fdf > out \ No newline at end of file diff --git a/parser/parser-siesta/h2o_relax/h2o.times b/parser/parser-siesta/h2o_relax/h2o.times new file mode 100644 index 0000000000000000000000000000000000000000..de3eef4f8eefc8f020e6894b3f95d0f7fab0a25f --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.times @@ -0,0 +1,68 @@ + +timer: Number of nodes = 2 +timer: Busiest calculating node was node = 1 +timer: Times refer to node = 1 +timer: Total elapsed wall-clock time (sec) = 8.326 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 16.399 8.199 8.326 0.985 +No communications time available. Compile with -DMPI_TIMING +Tot: Sum, Avge, myNode, Avg/Max = 16.399 8.199 8.326 0.985 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 8.326 1.0000 0.985 +Setup 1 0.000 0.0000 0.778 0.0934 0.989 +IterGeom 7 0.000 0.0000 7.520 0.9032 0.985 +state_init 7 0.000 0.0000 0.356 0.0428 0.796 +overlap 7 0.000 0.0000 0.081 0.0097 0.711 +Setup_H0 7 0.000 0.0000 1.359 0.1632 1.000 +naefs 14 0.000 0.0000 0.001 0.0001 1.000 +kinefsm 14 0.000 0.0000 0.071 0.0085 0.694 +nlefsm 14 0.000 0.0000 0.780 0.0937 0.976 +DHSCF_Init 7 0.000 0.0000 0.513 0.0616 0.857 +DHSCF1 7 0.000 0.0000 0.048 0.0058 0.980 +INITMESH 21 0.000 0.0000 0.156 0.0187 0.500 +DHSCF2 7 0.000 0.0000 0.465 0.0558 0.840 +REMESH 7 0.000 0.0000 0.172 0.0207 0.561 +SPLOAD 14 0.000 0.0000 0.155 0.0186 0.500 +REORD 35 0.000 0.0000 0.001 0.0001 1.000 +PHION 7 0.000 0.0000 0.160 0.0192 0.944 +COMM_BSC 201 0.000 0.0000 0.077 0.0092 0.708 +POISON 97 0.000 0.0000 0.611 0.0734 0.998 +fft 194 0.000 0.0000 0.549 0.0659 0.995 +IterSCF 83 0.000 0.0000 5.105 0.6132 0.990 +setup_H 83 0.000 0.0000 4.708 0.5655 0.991 +DHSCF 90 0.000 0.0000 5.296 0.6361 0.998 +DHSCF3 90 0.000 0.0000 5.060 0.6078 0.996 +rhoofd 90 0.000 0.0000 0.398 0.0478 0.997 +cellXC 90 0.000 0.0000 3.501 0.4206 0.999 +vmat 90 0.000 0.0000 0.418 0.0502 0.947 +compute_dm 83 0.000 0.0000 0.128 0.0154 0.938 +diagon 83 0.000 0.0000 0.102 0.0122 0.889 +r-eigvec 83 0.000 0.0000 0.101 0.0121 0.888 +rdiag 83 0.000 0.0000 0.101 0.0121 0.891 +rdiag1 83 0.000 0.0000 0.006 0.0007 0.557 +rdiag2 83 0.000 0.0000 0.001 0.0001 0.571 +rdiag3 83 0.000 0.0000 0.076 0.0091 0.836 +rdiag4 83 0.000 0.0000 0.017 0.0020 0.912 +r-buildD 83 0.000 0.0000 0.001 0.0001 1.000 +MIXER 76 0.000 0.0000 0.056 0.0067 0.509 +WriteDM 83 0.000 0.0000 0.237 0.0285 0.973 +PostSCF 7 0.000 0.0000 0.674 0.0809 0.994 +DHSCF4 7 0.000 0.0000 0.236 0.0283 0.947 +dfscf 7 0.000 0.0000 0.196 0.0235 0.941 +overfsm 7 0.000 0.0000 0.002 0.0002 0.750 +No communications time available. Compile with -DMPI_TIMING + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum calculation time in one program across nodes +Calculation time: CPU time excluding communications + diff --git a/parser/parser-siesta/h2o_relax/h2o.xml b/parser/parser-siesta/h2o_relax/h2o.xml new file mode 100644 index 0000000000000000000000000000000000000000..eda7a5f5cead1ba4c7b544c140bccad0e0d5bc6c --- /dev/null +++ b/parser/parser-siesta/h2o_relax/h2o.xml @@ -0,0 +1,1797 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="h2o.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="2dc17170-4430-11e6-5ed0-c5493cafcbe1"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="mpiifort"/> + <metadata name="siesta:Flags" content="mpiifort -O2"/> + <metadata name="siesta:StartTime" content="2016-07-07T08-46-56"/> + <metadata name="siesta:Mode" content="Parallel"/> + <metadata name="siesta:Nodes" content=" 2"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="H" x3="7.570000000000e-1" y3="6.000000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + <atom elementType="H" x3="-7.570000000000e-1" y3="6.000000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">1.350693228917e1 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 1.075807342682e1 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 1.035978114693e1</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">molecule</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">Water molecule</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">h2o</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">2</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">50</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">2.500000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900000000000e-3</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">CG</scalar> + </parameter> + <parameter name="MD.UseSaveCG"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="MD.NumCGSteps"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">100</scalar> + </parameter> + <parameter name="MD.MaxCGDispl"> + <scalar dataType="fpx:real" units="siestaUnits:Bohr">2.000000000000e-1</scalar> + </parameter> + <parameter name="MD.MaxForceTol"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr">1.555739507650e-3</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </property> + <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/> + <property dictRef="siesta:kcutof"> + <scalar dataType="fpx:real" units="siestaUnits:angstrom">2.741078953993e0</scalar> + </property> + </propertyList> + <property dictRef="siesta:kscell"> + <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">1 0 0 0 1 0 0 0 1</matrix> + </property> + <property dictRef="siesta:kdispl"> + <array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array> + </property> + <module serial="1" dictRef="Geom. Optim" role="step"> + <molecule> + <atomArray> + <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="H" x3="7.570000000000e-1" y3="6.000000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + <atom elementType="H" x3="-7.570000000000e-1" y3="6.000000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.692925021784e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector> + </lattice> + <crystal title="Lattice Parameters"> + <cellParameter latticeType="real" parameterType="length" units="units:angstrom">7.147558 5.692925 5.482158</cellParameter> + <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter> + </crystal> + <propertyList> + <property dictRef="siesta:ntm" title="Mesh"> + <array size="3" dataType="xsd:integer" units="cmlUnits:countable">48 36 36</array> + </property> + <property dictRef="siesta:g2max" title="Requested Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </property> + <property dictRef="siesta:g2mesh" title="Actual Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.105186925744e2</scalar> + </property> + </propertyList> + <module serial="1" dictRef="SCF" role="step"> + <propertyList title="Energy Decomposition"> + <property dictRef="siesta:Ebs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-121.143924</scalar> + </property> + <property dictRef="siesta:Eions"> + <scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar> + </property> + <property dictRef="siesta:Ena"> + <scalar dataType="fpx:real" units="siestaUnits:eV">177.977399</scalar> + </property> + <property dictRef="siesta:Ekin"> + <scalar dataType="fpx:real" units="siestaUnits:eV">342.888076</scalar> + </property> + <property dictRef="siesta:Enl"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-49.006808</scalar> + </property> + <property dictRef="siesta:DEna"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-0.000002 </scalar> + </property> + <property dictRef="siesta:DUscf"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000 </scalar> + </property> + <property dictRef="siesta:DUext"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Exc"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-112.815453</scalar> + </property> + <property dictRef="siesta:Ecorrec"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property 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units="siestaUnits:eV">-466.9866286</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9109381</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1249137</scalar> + </property> + </propertyList> + </module> + <module serial="10" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866238</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9298600</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1236802</scalar> + </property> + </propertyList> + </module> + <module serial="11" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866218</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9440507</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1227702</scalar> + </property> + </propertyList> + </module> + <module serial="12" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866210</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9546933</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1221494</scalar> + </property> + </propertyList> + </module> + <module serial="13" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866206</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9626752</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1217380</scalar> + </property> + </propertyList> + </module> + <module serial="14" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866205</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9686615</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1214681</scalar> + </property> + </propertyList> + </module> + <module serial="15" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866204</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9731512</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1212911</scalar> + </property> + </propertyList> + </module> + <module serial="16" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866204</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9765185</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1211744</scalar> + </property> + </propertyList> + </module> + <module serial="17" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866204</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9790440</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1210971</scalar> + </property> + </propertyList> + </module> + <module serial="18" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866203</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9809381</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1210455</scalar> + </property> + </propertyList> + </module> + <module serial="19" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866203</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9823586</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1210106</scalar> + </property> + </propertyList> + </module> + <module serial="20" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866203</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9834241</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1209870</scalar> + </property> + </propertyList> + </module> + <module serial="21" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9866203</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9842231</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1209708</scalar> + </property> + </propertyList> + </module> + <module title="SCF Finalization"> + <propertyList title="Final KS Energy"> + <property dictRef="siesta:E_KS"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.986620</scalar> + </property> + <property dictRef="siesta:E_KS_egg"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.986620</scalar> + </property> + </propertyList> + <propertyList title="Forces"> + <property dictRef="siesta:forces"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">9.997265436924e-13 -2.164979477986e-1 4.840697941172e-11 3.876081149355e-1 1.369270620663e-1 -2.535359434960e-11 -3.876081149355e-1 1.369270620663e-1 -2.550586524287e-11</matrix> + </property> + <property dictRef="siesta:ftot"> + <array size="3" dataType="fpx:real" units="siestaUnits:evpa">9.932843564791e-13 5.735617633401e-2 -2.452480180753e-12</array> + </property> + <property dictRef="siesta:fmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">3.876081149355e-1</scalar> + </property> + <property dictRef="siesta:fres"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">2.067874656584e-1</scalar> + </property> + <property dictRef="siesta:cfmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">3.876081149355e-1</scalar> + </property> + </propertyList> + </module> + </module> + <module serial="2" dictRef="Geom. 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units="units:angstrom">7.147558 5.692925 5.482158</cellParameter> + <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter> + </crystal> + <propertyList> + <property dictRef="siesta:ntm" title="Mesh"> + <array size="3" dataType="xsd:integer" units="cmlUnits:countable">48 36 36</array> + </property> + <property dictRef="siesta:g2max" title="Requested Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </property> + <property dictRef="siesta:g2mesh" title="Actual Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.105186925744e2</scalar> + </property> + </propertyList> + <module serial="1" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7430692</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-465.6491464</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1.8776265</scalar> + </property> + </propertyList> + </module> + <module serial="2" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7970144</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6704724</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7331530</scalar> + </property> + </propertyList> + </module> + <module serial="3" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7199174</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6868309</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.3136893</scalar> + </property> + </propertyList> + </module> + <module serial="4" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7146091</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6940551</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.2105656</scalar> + </property> + </propertyList> + </module> + <module serial="5" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7141809</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6991132</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1872130</scalar> + </property> + </propertyList> + </module> + <module serial="6" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7141168</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7028694</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1827436</scalar> + </property> + </propertyList> + </module> + <module serial="7" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140980</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7056783</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1823337</scalar> + </property> + </propertyList> + </module> + <module serial="8" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140909</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7077821</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1825736</scalar> + </property> + </propertyList> + </module> + <module serial="9" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140881</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7093589</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1827798</scalar> + </property> + </propertyList> + </module> + <module serial="10" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140869</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7105410</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1828754</scalar> + </property> + </propertyList> + </module> + <module serial="11" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140864</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7114274</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1828937</scalar> + </property> + </propertyList> + </module> + <module serial="12" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140861</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7120921</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1828714</scalar> + </property> + </propertyList> + </module> + <module serial="13" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140860</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7125906</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1828324</scalar> + </property> + </propertyList> + </module> + <module serial="14" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140860</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7129645</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1827900</scalar> + </property> + </propertyList> + </module> + <module serial="15" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140860</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7132448</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1827505</scalar> + </property> + </propertyList> + </module> + <module serial="16" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140860</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7134551</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1827166</scalar> + </property> + </propertyList> + </module> + <module serial="17" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7140860</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7136128</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1826888</scalar> + </property> + </propertyList> + </module> + <module title="SCF Finalization"> + <propertyList title="Final KS Energy"> + <property dictRef="siesta:E_KS"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.714086</scalar> + </property> + </propertyList> + <propertyList title="Forces"> + <property dictRef="siesta:forces"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">-2.619357865878e-11 3.701477605515e0 3.800067316887e-8 -2.442295332940e0 -1.766002097948e0 4.311737772339e-8 2.442295332894e0 -1.766002097988e0 4.303551824238e-8</matrix> + </property> + <property dictRef="siesta:ftot"> + <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-7.274427482344e-11 1.694734095787e-1 1.241535691346e-7</array> + </property> + <property dictRef="siesta:fmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">3.701477605515e0</scalar> + </property> + <property dictRef="siesta:fres"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">1.881727228744e0</scalar> + </property> + <property dictRef="siesta:cfmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">3.701477605515e0</scalar> + </property> + </propertyList> + </module> + </module> + <module serial="3" dictRef="Geom. 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units="units:angstrom">7.147558 5.692925 5.482158</cellParameter> + <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter> + </crystal> + <propertyList> + <property dictRef="siesta:ntm" title="Mesh"> + <array size="3" dataType="xsd:integer" units="cmlUnits:countable">48 36 36</array> + </property> + <property dictRef="siesta:g2max" title="Requested Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </property> + <property dictRef="siesta:g2mesh" title="Actual Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.105186925744e2</scalar> + </property> + </propertyList> + <module serial="1" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-467.0164711</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-467.7411946</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4311444</scalar> + </property> + </propertyList> + </module> + <module serial="2" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-467.0570341</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9498541</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1.6031211</scalar> + </property> + </propertyList> + </module> + <module serial="3" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9953441</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9647630</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1.9649744</scalar> + </property> + </propertyList> + </module> + <module serial="4" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9897523</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9713405</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0690672</scalar> + </property> + </propertyList> + </module> + <module serial="5" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9891918</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9758384</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0983641</scalar> + </property> + </propertyList> + </module> + <module serial="6" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9891202</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9791640</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1060079</scalar> + </property> + </propertyList> + </module> + <module serial="7" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9891056</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9816507</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1076158</scalar> + </property> + </propertyList> + </module> + <module serial="8" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9891010</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9835137</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1077006</scalar> + </property> + </propertyList> + </module> + <module serial="9" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890992</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9849102</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1075032</scalar> + </property> + </propertyList> + </module> + <module serial="10" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890985</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9859574</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1073237</scalar> + </property> + </propertyList> + </module> + <module serial="11" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890982</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9867426</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1072083</scalar> + </property> + </propertyList> + </module> + <module serial="12" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890980</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9873315</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1071448</scalar> + </property> + </propertyList> + </module> + <module serial="13" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890980</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9877731</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1071145</scalar> + </property> + </propertyList> + </module> + <module serial="14" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890980</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9881043</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1071031</scalar> + </property> + </propertyList> + </module> + <module serial="15" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890979</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9883527</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1071015</scalar> + </property> + </propertyList> + </module> + <module serial="16" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9890979</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9885390</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1071045</scalar> + </property> + </propertyList> + </module> + <module title="SCF Finalization"> + <propertyList title="Final KS Energy"> + <property dictRef="siesta:E_KS"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.989098</scalar> + </property> + </propertyList> + <propertyList title="Forces"> + <property dictRef="siesta:forces"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">-1.024000431925e-11 3.139580854475e-1 -1.193603846998e-10 -8.180775670235e-3 -1.286333964932e-1 1.571327443341e-11 8.180775672999e-3 -1.286333964951e-1 1.575308581442e-11</matrix> + </property> + <property dictRef="siesta:ftot"> + <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-7.475935251460e-12 5.669129245914e-2 -8.789402445199e-11</array> + </property> + <property dictRef="siesta:fmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">3.139580854475e-1</scalar> + </property> + <property dictRef="siesta:fres"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">1.210126857383e-1</scalar> + </property> + <property dictRef="siesta:cfmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">3.139580854475e-1</scalar> + </property> + </propertyList> + </module> + </module> + <module serial="4" dictRef="Geom. 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units="units:angstrom">7.147558 5.692925 5.482158</cellParameter> + <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter> + </crystal> + <propertyList> + <property dictRef="siesta:ntm" title="Mesh"> + <array size="3" dataType="xsd:integer" units="cmlUnits:countable">48 36 36</array> + </property> + <property dictRef="siesta:g2max" title="Requested Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </property> + <property dictRef="siesta:g2mesh" title="Actual Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.105186925744e2</scalar> + </property> + </propertyList> + <module serial="1" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9901096</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" 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units="siestaUnits:eV">-466.9909289</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0362004</scalar> + </property> + </propertyList> + </module> + <module serial="6" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909798</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909417</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0354673</scalar> + </property> + </propertyList> + </module> + <module serial="7" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909798</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909512</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0352199</scalar> + </property> + </propertyList> + </module> + <module serial="8" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909798</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909583</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0351279</scalar> + </property> + </propertyList> + </module> + <module title="SCF Finalization"> + <propertyList title="Final KS Energy"> + <property dictRef="siesta:E_KS"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.990980</scalar> + </property> + </propertyList> + <propertyList title="Forces"> + <property dictRef="siesta:forces"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">-8.795210393367e-10 1.553762716132e-2 -2.399367506596e-10 6.995608568432e-3 1.486994233722e-2 3.789989449542e-11 -6.995608317636e-3 1.486994241022e-2 3.631117474826e-11</matrix> + </property> + <property dictRef="siesta:ftot"> + <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-6.287256151042e-10 4.527751190876e-2 -1.657256814159e-10</array> + </property> + <property dictRef="siesta:fmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">1.553762716132e-2</scalar> + </property> + <property dictRef="siesta:fres"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">9.318591364556e-3</scalar> + </property> + <property dictRef="siesta:cfmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">1.553762716132e-2</scalar> + </property> + </propertyList> + </module> + </module> + <module title="Finalization"> + <molecule> + <atomArray> + <atom elementType="O" x3="1.489298160777e-12" y3="5.088567765727e-3" z3="1.646536426206e-12" ref="siesta:e001"/> + <atom elementType="H" x3="7.694089311143e-1" y3="5.997621352405e-1" z3="-7.974202263216e-13" ref="siesta:e002"/> + <atom elementType="H" x3="-7.694089311147e-1" y3="5.997621352408e-1" z3="-7.970379895995e-13" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.692925021784e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector> + </lattice> + <propertyList title="Eigenvalues"> + <property dictRef="siesta:E_Fermi" title="Fermi Energy"> + <scalar dataType="fpx:real" units="siestaUnits:ev">-2.03513</scalar> + </property> + <property dictRef="siesta:nkpoints" title="Number of k-points"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </property> + <propertyList dictRef="siesta:kpt_band"> + <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/> + <property dictRef="siesta:eigenenergies"> + <array size="23" dataType="fpx:real" units="siestaUnits:ev">-2.446113202822e1 -1.240344194824e1 -8.263218972972e0 -6.186021518719e0 1.894989774024e0 4.107075599715e0 1.053768956843e1 1.215416529416e1 1.297000832769e1 1.402554481734e1 1.553726008116e1 2.224076097545e1 2.516158440678e1 2.757101713261e1 2.821307863159e1 3.204263866597e1 4.415175230148e1 4.424420497567e1 4.678183310199e1 4.971420549317e1 5.144244541080e1 7.174258354118e1 9.559717838783e1</array> + </property> + </propertyList> + </propertyList> + <propertyList title="Energy Decomposition"> + <property dictRef="siesta:Ebs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-102.627629</scalar> + </property> + <property dictRef="siesta:Eions"> + <scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar> + </property> + <property dictRef="siesta:Ena"> + <scalar dataType="fpx:real" units="siestaUnits:eV">177.962809</scalar> + </property> + <property dictRef="siesta:Ekin"> + <scalar dataType="fpx:real" units="siestaUnits:eV">351.787890</scalar> + </property> + <property dictRef="siesta:Enl"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-57.816590</scalar> + </property> + <property dictRef="siesta:DEna"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.237289</scalar> + </property> + <property dictRef="siesta:DUscf"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.747238</scalar> + </property> + <property dictRef="siesta:DUext"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Exc"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-115.757383</scalar> + </property> + <property dictRef="siesta:Ecorrec"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emad"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emeta"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emm"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Ekinion"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:EharrsK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.990980</scalar> + </property> + <property dictRef="siesta:EtotK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.990980</scalar> + </property> + <property dictRef="siesta:FreeEK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.990980</scalar> + </property> + </propertyList> + <propertyList title="Final Energy"> + <property dictRef="siesta:Ebs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-102.6276289</scalar> + </property> + <property dictRef="siesta:Ekin"> + <scalar dataType="fpx:real" units="siestaUnits:eV">351.7878903</scalar> + </property> + <property dictRef="siesta:Uscf"> + <scalar dataType="fpx:real" units="siestaUnits:eV">380.7968598</scalar> + </property> + <property dictRef="siesta:DUext"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar> + </property> + <property dictRef="siesta:Exc"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-115.7573830</scalar> + </property> + <property dictRef="siesta:I-e"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1065.8127767</scalar> + </property> + <property dictRef="siesta:I-I"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-18.0055701</scalar> + </property> + <property dictRef="siesta:Ekinion"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar> + </property> + <property dictRef="siesta:Etot"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9909798</scalar> + </property> + </propertyList> + <property dictRef="siesta:stress"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">-1.848843337847e-5 -4.674965428973e-13 1.911788855084e-15 5.230142099693e-13 -7.621962799596e-5 2.139548116632e-13 -1.498960005332e-15 4.150078539955e-14 -3.389393482165e-4</matrix> + </property> + <propertyList title="Final Pressure"> + <property dictRef="siesta:cellvol" title="cell volume"> + <scalar dataType="fpx:real" units="siestaUnits:Ang__3">2.230718080787e2</scalar> + </property> + <property dictRef="siesta:pressSol" title="Pressure of Solid"> + <scalar dataType="fpx:real" units="siestaUnits:kbar">2.315957523055e-1</scalar> + </property> + <property dictRef="siesta:pressMol" title="Pressure of Molecule"> + <scalar dataType="fpx:real" units="siestaUnits:kbar">2.064566726634e-1</scalar> + </property> + </propertyList> + <property dictRef="siesta:dipol" title="Electric dipole"> + <array size="3" dataType="fpx:real" units="siestaUnits:Debye">2.779112643304e-11 1.362041591592e0 1.647774336355e-11</array> + </property> + </module> + <metadata name="siesta:EndTime" content="2016-07-07T08-47-05"/> + <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/> +</cml> diff --git a/parser/parser-siesta/h2o_relax/out b/parser/parser-siesta/h2o_relax/out new file mode 100644 index 0000000000000000000000000000000000000000..57eff9f83f842d0f5493b76c14cce1378705abfa --- /dev/null +++ b/parser/parser-siesta/h2o_relax/out @@ -0,0 +1,1039 @@ +Siesta Version: siesta-4.0--500 +Architecture : mpiifort +Compiler flags: mpiifort -O2 +PP flags : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +PARALLEL version + +* Running on 2 nodes in parallel +>> Start of run: 7-JUL-2016 8:46:56 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +SystemName Water molecule +SystemLabel h2o +NumberOfAtoms 3 +NumberOfSpecies 2 +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H +%endblock ChemicalSpeciesLabel +AtomicCoordinatesFormat Ang +%block AtomicCoordinatesAndAtomicSpecies + 0.000 0.000 0.000 1 + 0.757 0.600 0.000 2 +-0.757 0.600 0.000 2 +%endblock AtomicCoordinatesAndAtomicSpecies +xc.functional GGA +xc.authors PBE +D.TypeOfRun CG +MD.VariableCell F +MD.MaxForceTol 0.04 eV/Ang +MD.NumCGsteps 100 +WriteForces T +WriteCoorStep T +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: Water molecule +reinit: ----------------------------------------------------------------------- +reinit: System Label: h2o +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: O Atomic number: 8 + Species number: 2 Label: H Atomic number: 1 +Ground state valence configuration: 2s02 2p04 +Reading pseudopotential information in formatted form from O.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +2s( 2.00) rc: 1.14 +2p( 4.00) rc: 1.14 +3d( 0.00) rc: 1.14 +4f( 0.00) rc: 1.14 +Ground state valence configuration: 1s01 +Reading pseudopotential information in formatted form from H.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +1s( 1.00) rc: 1.09 +2p( 0.00) rc: 1.09 +3d( 0.00) rc: 1.09 +4f( 0.00) rc: 1.09 +For O, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. +For H, standard SIESTA heuristics set lmxkb to 2 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for O (Z = 8) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 6.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 1.1420 +V l=1 = -2*Zval/r beyond r= 1.1420 +V l=2 = -2*Zval/r beyond r= 1.1420 +V l=3 = -2*Zval/r beyond r= 1.1420 +All V_l potentials equal beyond r= 1.1278 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.1420 + +VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 +atom: Maximum radius for r*vlocal+2*Zval: 1.18566 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.278025 el= -1.759792 Ekb= 9.084139 kbcos= 0.329569 + l= 1 rc= 1.262145 el= -0.663799 Ekb= -7.981946 kbcos= -0.392569 + l= 2 rc= 1.791199 el= 0.002031 Ekb= -1.973642 kbcos= -0.003480 + l= 3 rc= 2.107308 el= 0.003153 Ekb= -0.869991 kbcos= -0.000331 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 2s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 3.305093 + energy = -1.742190 + kinetic = 1.636125 + potential(screened) = -3.378315 + potential(ionic) = -11.352901 + + izeta = 2 + rmatch = 2.479194 + splitnorm = 0.150000 + energy = -1.480056 + kinetic = 2.491472 + potential(screened) = -3.971528 + potential(ionic) = -12.530039 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 2p + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 3.937239 + energy = -0.645821 + kinetic = 4.987367 + potential(screened) = -5.633188 + potential(ionic) = -13.409643 + + izeta = 2 + rmatch = 2.541963 + splitnorm = 0.150000 + energy = -0.372466 + kinetic = 7.384688 + potential(screened) = -7.757155 + potential(ionic) = -16.412208 + +POLgen: Perturbative polarization orbital with L= 2 + +POLgen: Polarization orbital for state 2p + + izeta = 1 + rc = 3.937239 + energy = 2.424640 + kinetic = 4.743467 + potential(screened) = -2.318828 + potential(ionic) = -8.626408 +atom: Total number of Sankey-type orbitals: 13 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 2s( 2.00) + 2p( 4.00) +Vna: chval, zval: 6.00000 6.00000 + +Vna: Cut-off radius for the neutral-atom potential: 3.937239 + +atom: _________________________________________________________________________ + +<basis_specs> +=============================================================================== +H Z= 1 Mass= 1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for H (Z = 1) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 1.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 1.0754 +V l=1 = -2*Zval/r beyond r= 1.0620 +V l=2 = -2*Zval/r beyond r= 1.0620 +All V_l potentials equal beyond r= 1.0754 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.0754 + +VLOCAL1: 99.0% of the norm of Vloc inside 37.534 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 85.540 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.26560 +atom: Maximum radius for r*vlocal+2*Zval: 1.06202 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.234287 el= -0.477184 Ekb= -2.219172 kbcos= -0.300759 + l= 1 rc= 1.585560 el= 0.001076 Ekb= -0.508658 kbcos= -0.016807 + l= 2 rc= 1.889267 el= 0.002010 Ekb= -0.204834 kbcos= -0.001615 + +KBgen: Total number of Kleinman-Bylander projectors: 9 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 1s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.708991 + energy = -0.457736 + kinetic = 0.990127 + potential(screened) = -1.447864 + potential(ionic) = -1.976652 + + izeta = 2 + rmatch = 3.759707 + splitnorm = 0.150000 + energy = -0.338970 + kinetic = 1.603674 + potential(screened) = -1.942644 + potential(ionic) = -2.493467 + +POLgen: Perturbative polarization orbital with L= 1 + +POLgen: Polarization orbital for state 1s + + izeta = 1 + rc = 4.708991 + energy = 0.764558 + kinetic = 1.470191 + potential(screened) = -0.705634 + potential(ionic) = -1.198294 +atom: Total number of Sankey-type orbitals: 5 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 1s( 1.00) +Vna: chval, zval: 1.00000 1.00000 + +Vna: Cut-off radius for the neutral-atom potential: 4.708991 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +O 2 # Species label, number of l-shells + n=2 0 2 # n, l, Nzeta + 3.305 2.479 + 1.000 1.000 + n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 3.937 2.542 + 1.000 1.000 +H 1 # Species label, number of l-shells + n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 4.709 3.760 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 +siesta: 1.43052 1.13384 0.00000 2 2 +siesta: -1.43052 1.13384 0.00000 2 3 + +siesta: Automatic unit cell vectors (Ang): +siesta: 7.147558 0.000000 0.000000 +siesta: 0.000000 5.692925 0.000000 +siesta: 0.000000 0.000000 5.482158 + +siesta: System type = molecule + +initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = F +redata: Number of spin components = 1 +redata: Long output = F +redata: Number of Atomic Species = 2 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = NO +redata: Mesh Cutoff = 100.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 50 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Mixing is linear +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.2500 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.000100 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = F +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0019 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = CG coord. optimization +redata: Variable cell = F +redata: Use continuation files for CG = F +redata: Max atomic displ per move = 0.2000 Bohr +redata: Maximum number of CG moves = 100 +redata: Force tolerance = 0.0016 Ry/Bohr +redata: *********************************************************************** +Total number of electrons: 8.000000 +Total ionic charge: 8.000000 + +* ProcessorY, Blocksize: 1 12 + + +* Orbital distribution balance (max,min): 12 11 + + Kpoints in: 1 . Kpoints trimmed: 1 + +siesta: k-grid: Number of k-points = 1 +siesta: k-grid: Cutoff (effective) = 2.741 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 1 0 0 0.000 +siesta: k-grid: 0 1 0 0.000 +siesta: k-grid: 0 0 1 0.000 + + ==================================== + Begin CG opt. move = 0 + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 0.00000000 0.00000000 1 1 O + 0.75700000 0.60000000 0.00000000 2 2 H + -0.75700000 0.60000000 0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 1 +Initializing Density Matrix... +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20274 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -121.143924 +siesta: Eions = 821.677655 +siesta: Ena = 177.977399 +siesta: Ekin = 342.888076 +siesta: Enl = -49.006808 +siesta: DEna = -0.000002 +siesta: DUscf = 0.000000 +siesta: DUext = 0.000000 +siesta: Exc = -112.815453 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -467.604567 +siesta: Etot = -462.634443 +siesta: FreeEng = -462.634443 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -467.6046 -462.6344 -462.6344 1.37173 -4.1977 +timer: Routine,Calls,Time,% = IterSCF 1 0.082 3.95 + scf: 2 -468.2048 -466.2878 -466.2878 0.20919 -0.0025 + scf: 3 -467.0887 -466.5490 -466.5490 0.05915 -1.5398 + scf: 4 -466.9966 -466.6663 -466.6663 0.02168 -1.9670 + scf: 5 -466.9878 -466.7472 -466.7472 0.01088 -2.0878 + scf: 6 -466.9868 -466.8072 -466.8072 0.00642 -2.1197 + scf: 7 -466.9867 -466.8521 -466.8521 0.00424 -2.1263 + scf: 8 -466.9866 -466.8857 -466.8857 0.00297 -2.1262 + scf: 9 -466.9866 -466.9109 -466.9109 0.00224 -2.1249 + scf: 10 -466.9866 -466.9299 -466.9299 0.00168 -2.1237 + scf: 11 -466.9866 -466.9441 -466.9441 0.00125 -2.1228 + scf: 12 -466.9866 -466.9547 -466.9547 0.00094 -2.1221 + scf: 13 -466.9866 -466.9627 -466.9627 0.00070 -2.1217 + scf: 14 -466.9866 -466.9687 -466.9687 0.00053 -2.1215 + scf: 15 -466.9866 -466.9732 -466.9732 0.00040 -2.1213 + scf: 16 -466.9866 -466.9765 -466.9765 0.00030 -2.1212 + scf: 17 -466.9866 -466.9790 -466.9790 0.00023 -2.1211 + scf: 18 -466.9866 -466.9809 -466.9809 0.00018 -2.1210 + scf: 19 -466.9866 -466.9824 -466.9824 0.00013 -2.1210 + scf: 20 -466.9866 -466.9834 -466.9834 0.00010 -2.1210 + scf: 21 -466.9866 -466.9842 -466.9842 0.00008 -2.1210 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00007694 +SCF cycle converged after 21 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9866 + +siesta: E_KS - E_eggbox = -466.9866 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 -0.216498 0.000000 + 2 0.387608 0.136927 -0.000000 + 3 -0.387608 0.136927 -0.000000 +---------------------------------------- + Tot 0.000000 0.057356 -0.000000 +---------------------------------------- + Max 0.387608 + Res 0.206787 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.387608 constrained + +Stress-tensor-Voigt (kbar): -4.05 -1.15 -0.52 0.00 0.00 -0.00 +(Free)E + p*V (eV/cell) -466.7209 +Target enthalpy (eV/cell) -466.9866 + + ==================================== + Begin CG opt. move = 1 + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 -0.03693510 0.00000000 1 1 O + 0.82312693 0.62336010 -0.00000000 2 2 H + -0.82312693 0.62336010 -0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 2 +Re-using DM from previous geometry... +Re-using DM without extrapolation (not allowed) +Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.86508079 +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20479 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -466.7431 -465.6491 -465.6491 0.14957 -1.8776 + scf: 2 -466.7970 -466.6705 -466.6705 0.08187 -2.7332 + scf: 3 -466.7199 -466.6868 -466.6868 0.02288 -2.3137 + scf: 4 -466.7146 -466.6941 -466.6941 0.00776 -2.2106 + scf: 5 -466.7142 -466.6991 -466.6991 0.00477 -2.1872 + scf: 6 -466.7141 -466.7029 -466.7029 0.00321 -2.1827 + scf: 7 -466.7141 -466.7057 -466.7057 0.00222 -2.1823 + scf: 8 -466.7141 -466.7078 -466.7078 0.00154 -2.1826 + scf: 9 -466.7141 -466.7094 -466.7094 0.00108 -2.1828 + scf: 10 -466.7141 -466.7105 -466.7105 0.00075 -2.1829 + scf: 11 -466.7141 -466.7114 -466.7114 0.00052 -2.1829 + scf: 12 -466.7141 -466.7121 -466.7121 0.00036 -2.1829 + scf: 13 -466.7141 -466.7126 -466.7126 0.00026 -2.1828 + scf: 14 -466.7141 -466.7130 -466.7130 0.00019 -2.1828 + scf: 15 -466.7141 -466.7132 -466.7132 0.00014 -2.1828 + scf: 16 -466.7141 -466.7135 -466.7135 0.00010 -2.1827 + scf: 17 -466.7141 -466.7136 -466.7136 0.00007 -2.1827 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00007312 +SCF cycle converged after 17 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.7141 + +siesta: Atomic forces (eV/Ang): + 1 -0.000000 3.701478 0.000000 + 2 -2.442295 -1.766002 0.000000 + 3 2.442295 -1.766002 0.000000 +---------------------------------------- + Tot -0.000000 0.169473 0.000000 +---------------------------------------- + Max 3.701478 + Res 1.881727 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 3.701478 constrained + +Stress-tensor-Voigt (kbar): 28.73 17.22 -0.59 -0.00 -0.00 -0.00 +(Free)E + p*V (eV/cell) -468.8190 +Target enthalpy (eV/cell) -466.7141 + + ==================================== + Begin CG opt. move = 2 + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 -0.00398930 0.00000000 1 1 O + 0.76414226 0.60252309 -0.00000000 2 2 H + -0.76414226 0.60252309 -0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 3 +Re-using DM from previous geometry... +Re-using DM without extrapolation (not allowed) +Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.11232996 +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20327 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -467.0165 -467.7412 -467.7412 0.13120 -2.4311 + scf: 2 -467.0570 -466.9499 -466.9499 0.06288 -1.6031 + scf: 3 -466.9953 -466.9648 -466.9648 0.02158 -1.9650 + scf: 4 -466.9898 -466.9713 -466.9713 0.00843 -2.0691 + scf: 5 -466.9892 -466.9758 -466.9758 0.00473 -2.0984 + scf: 6 -466.9891 -466.9792 -466.9792 0.00303 -2.1060 + scf: 7 -466.9891 -466.9817 -466.9817 0.00206 -2.1076 + scf: 8 -466.9891 -466.9835 -466.9835 0.00144 -2.1077 + scf: 9 -466.9891 -466.9849 -466.9849 0.00101 -2.1075 + scf: 10 -466.9891 -466.9860 -466.9860 0.00072 -2.1073 + scf: 11 -466.9891 -466.9867 -466.9867 0.00051 -2.1072 + scf: 12 -466.9891 -466.9873 -466.9873 0.00036 -2.1071 + scf: 13 -466.9891 -466.9878 -466.9878 0.00026 -2.1071 + scf: 14 -466.9891 -466.9881 -466.9881 0.00018 -2.1071 + scf: 15 -466.9891 -466.9884 -466.9884 0.00013 -2.1071 + scf: 16 -466.9891 -466.9885 -466.9885 0.00009 -2.1071 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00009412 +SCF cycle converged after 16 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9891 + +siesta: Atomic forces (eV/Ang): + 1 -0.000000 0.313958 -0.000000 + 2 -0.008181 -0.128633 0.000000 + 3 0.008181 -0.128633 0.000000 +---------------------------------------- + Tot -0.000000 0.056691 -0.000000 +---------------------------------------- + Max 0.313958 + Res 0.121013 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.313958 constrained + +Stress-tensor-Voigt (kbar): 0.17 1.11 -0.52 -0.00 0.00 0.00 +(Free)E + p*V (eV/cell) -467.0245 +Target enthalpy (eV/cell) -466.9891 + +cgvc: Finished line minimization 1. Mean atomic displacement = 0.0125 + + ==================================== + Begin CG opt. move = 3 + ==================================== + +outcoor: Atomic coordinates (Ang): + -0.00000000 0.00134615 -0.00000000 1 1 O + 0.77117517 0.60124255 -0.00000000 2 2 H + -0.77117517 0.60124255 -0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 4 +Re-using DM from previous geometry... +Re-using DM without extrapolation (not allowed) +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20305 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -466.9901 -466.9670 -466.9670 0.00858 -2.0577 + scf: 2 -466.9900 -466.9899 -466.9899 0.00196 -2.0286 + scf: 3 -466.9900 -466.9899 -466.9899 0.00075 -2.0386 + scf: 4 -466.9900 -466.9899 -466.9899 0.00042 -2.0422 + scf: 5 -466.9900 -466.9899 -466.9899 0.00027 -2.0436 + scf: 6 -466.9900 -466.9899 -466.9899 0.00018 -2.0442 + scf: 7 -466.9900 -466.9899 -466.9899 0.00012 -2.0445 + scf: 8 -466.9900 -466.9899 -466.9899 0.00009 -2.0446 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00008568 +SCF cycle converged after 8 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9900 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 0.305563 0.000000 + 2 -0.154501 -0.120740 -0.000000 + 3 0.154501 -0.120740 -0.000000 +---------------------------------------- + Tot 0.000000 0.064084 0.000000 +---------------------------------------- + Max 0.305563 + Res 0.137544 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.305563 constrained + +Stress-tensor-Voigt (kbar): 1.79 1.11 -0.53 0.00 -0.00 -0.00 +(Free)E + p*V (eV/cell) -467.0995 +Target enthalpy (eV/cell) -466.9900 + + ==================================== + Begin CG opt. move = 4 + ==================================== + +outcoor: Atomic coordinates (Ang): + -0.00000000 0.00075899 -0.00000000 1 1 O + 0.77040121 0.60138347 -0.00000000 2 2 H + -0.77040121 0.60138347 -0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 5 +Re-using DM from previous geometry... +Re-using DM without extrapolation (not allowed) +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20312 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -466.9900 -466.9925 -466.9925 0.00095 -2.0502 + scf: 2 -466.9900 -466.9900 -466.9900 0.00019 -2.0530 + scf: 3 -466.9900 -466.9900 -466.9900 0.00008 -2.0520 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00007630 +SCF cycle converged after 3 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9900 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 0.308178 0.000000 + 2 -0.137232 -0.121195 -0.000000 + 3 0.137232 -0.121195 -0.000000 +---------------------------------------- + Tot 0.000000 0.065789 0.000000 +---------------------------------------- + Max 0.308178 + Res 0.134171 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.308178 constrained + +Stress-tensor-Voigt (kbar): 1.60 1.12 -0.53 0.00 0.00 0.00 +(Free)E + p*V (eV/cell) -467.0916 +Target enthalpy (eV/cell) -466.9900 + +cgvc: Finished line minimization 2. Mean atomic displacement = 0.0111 + + ==================================== + Begin CG opt. move = 5 + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 0.00940166 0.00000000 1 1 O + 0.76842043 0.59814697 -0.00000000 2 2 H + -0.76842043 0.59814697 -0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 6 +Re-using DM from previous geometry... +Re-using DM without extrapolation (not allowed) +Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.01482365 +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20292 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -466.9904 -467.0829 -467.0829 0.01756 -2.0681 + scf: 2 -466.9910 -466.9894 -466.9894 0.00868 -1.9530 + scf: 3 -466.9901 -466.9896 -466.9896 0.00316 -1.9995 + scf: 4 -466.9900 -466.9897 -466.9897 0.00132 -2.0140 + scf: 5 -466.9900 -466.9898 -466.9898 0.00065 -2.0186 + scf: 6 -466.9900 -466.9898 -466.9898 0.00038 -2.0200 + scf: 7 -466.9900 -466.9899 -466.9899 0.00024 -2.0205 + scf: 8 -466.9900 -466.9899 -466.9899 0.00017 -2.0207 + scf: 9 -466.9900 -466.9899 -466.9899 0.00012 -2.0207 + scf: 10 -466.9900 -466.9899 -466.9899 0.00008 -2.0208 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00008235 +SCF cycle converged after 10 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9900 + +siesta: Atomic forces (eV/Ang): + 1 0.000000 -0.274608 0.000000 + 2 0.155601 0.152427 0.000000 + 3 -0.155601 0.152428 -0.000000 +---------------------------------------- + Tot 0.000000 0.030247 0.000000 +---------------------------------------- + Max 0.274608 + Res 0.137558 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.274608 constrained + +Stress-tensor-Voigt (kbar): -1.61 -1.22 -0.54 0.00 0.00 -0.00 +(Free)E + p*V (eV/cell) -466.8333 +Target enthalpy (eV/cell) -466.9900 + + ==================================== + Begin CG opt. move = 6 + ==================================== + +outcoor: Atomic coordinates (Ang): + 0.00000000 0.00508857 0.00000000 1 1 O + 0.76940893 0.59976214 -0.00000000 2 2 H + -0.76940893 0.59976214 -0.00000000 2 3 H + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.692925 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.692925 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 223.0718 +New_DM. Step: 7 +Re-using DM from previous geometry... +Re-using DM without extrapolation (not allowed) +New grid distribution: 1 + 1 1: 24 1: 18 1: 9 + 2 1: 24 1: 18 10: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 110.519 Ry +ExtMesh (bp) on 0 = 60 x 50 x 45 = 135000 +New grid distribution: 2 + 1 8: 24 1: 18 1: 18 + 2 1: 7 1: 18 1: 18 +New grid distribution: 3 + 1 11: 24 1: 18 1: 18 + 2 1: 10 1: 18 1: 18 +Setting up quadratic distribution... +ExtMesh (bp) on 0 = 53 x 50 x 54 = 143100 +PhiOnMesh: Number of (b)points on node 0 = 5508 +PhiOnMesh: nlist on node 0 = 20279 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -466.9911 -466.9432 -466.9432 0.00884 -2.0113 + scf: 2 -466.9912 -466.9908 -466.9908 0.00445 -2.0694 + scf: 3 -466.9910 -466.9909 -466.9909 0.00161 -2.0458 + scf: 4 -466.9910 -466.9909 -466.9909 0.00067 -2.0385 + scf: 5 -466.9910 -466.9909 -466.9909 0.00033 -2.0362 + scf: 6 -466.9910 -466.9909 -466.9909 0.00019 -2.0355 + scf: 7 -466.9910 -466.9910 -466.9910 0.00012 -2.0352 + scf: 8 -466.9910 -466.9910 -466.9910 0.00008 -2.0351 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00008284 +SCF cycle converged after 8 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9910 + +siesta: Atomic forces (eV/Ang): + 1 -0.000000 0.015538 -0.000000 + 2 0.006996 0.014870 0.000000 + 3 -0.006996 0.014870 0.000000 +---------------------------------------- + Tot -0.000000 0.045278 -0.000000 +---------------------------------------- + Max 0.015538 + Res 0.009319 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.015538 constrained + +Stress-tensor-Voigt (kbar): -0.03 -0.12 -0.54 0.00 0.00 -0.00 +(Free)E + p*V (eV/cell) -466.9587 +Target enthalpy (eV/cell) -466.9910 + +outcoor: Relaxed atomic coordinates (Ang): + 0.00000000 0.00508857 0.00000000 1 1 O + 0.76940893 0.59976214 -0.00000000 2 2 H + -0.76940893 0.59976214 -0.00000000 2 3 H + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -102.627629 +siesta: Eions = 821.677655 +siesta: Ena = 177.962809 +siesta: Ekin = 351.787890 +siesta: Enl = -57.816590 +siesta: DEna = -2.237289 +siesta: DUscf = 0.747238 +siesta: DUext = 0.000000 +siesta: Exc = -115.757383 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -466.990980 +siesta: Etot = -466.990980 +siesta: FreeEng = -466.990980 + +siesta: Final energy (eV): +siesta: Band Struct. = -102.627629 +siesta: Kinetic = 351.787890 +siesta: Hartree = 380.796860 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -115.757383 +siesta: Ion-electron = -1065.812777 +siesta: Ion-ion = -18.005570 +siesta: Ekinion = 0.000000 +siesta: Total = -466.990980 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: -0.000018 -0.000000 0.000000 +siesta: 0.000000 -0.000076 0.000000 +siesta: -0.000000 0.000000 -0.000339 + +siesta: Cell volume = 223.071808 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: 0.00000157 0.00000140 Ry/Bohr**3 +siesta: 0.00014455 0.00012886 eV/Ang**3 +siesta: 0.23159575 0.20645667 kBar +(Free)E+ p_basis*V_orbitals = -466.437902 +(Free)Eharris+ p_basis*V_orbitals = -466.437902 + +siesta: Electric dipole (a.u.) = 0.000000 0.535868 0.000000 +siesta: Electric dipole (Debye) = 0.000000 1.362042 0.000000 +>> End of run: 7-JUL-2016 8:47:05 diff --git a/parser/parser-siesta/h2o_relax/out.log b/parser/parser-siesta/h2o_relax/out.log new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391